diff --git "a/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2021_Kelly.csv.jsonl" "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2021_Kelly.csv.jsonl"
new file mode 100644--- /dev/null
+++ "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2021_Kelly.csv.jsonl"
@@ -0,0 +1,1519 @@
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"204.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"203.0","HELM":"PEPTIDE5669{[ac-].P.[meL].T.L.L.L.A.L.P}$PEPTIDE5669,PEPTIDE5669,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5669{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5669,PEPTIDE5669,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5669","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_1.1.1.1.1.1","PAMPA":"-6.43","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"74.56","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'L', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5669","TPSA":"261.83","T_PAMPA":"5.9","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"169.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"170.0","HELM":"PEPTIDE5670{[ac-].P.[meL].T.L.L.L.[meA].L.P}$PEPTIDE5670,PEPTIDE5670,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5670{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5670,PEPTIDE5670,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5670","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.1.1.1.3.1","PAMPA":"-6.82","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5670","TPSA":"253.04","T_PAMPA":"2.47","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"186.0","HELM":"PEPTIDE5671{[ac-].P.[meL].T.L.L.L.[Me_dA].L.P}$PEPTIDE5671,PEPTIDE5671,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5671{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5671,PEPTIDE5671,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5671","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.1.1.1.4.1","PAMPA":"-6.21","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.94","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5671","TPSA":"253.04","T_PAMPA":"9.66","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"192.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"190.0","HELM":"PEPTIDE5672{[ac-].P.[meL].T.L.L.[dL].A.L.P}$PEPTIDE5672,PEPTIDE5672,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5672{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5672,PEPTIDE5672,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5672","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_1.1.1.2.1.1","PAMPA":"-6.69","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.69","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5672","TPSA":"261.83","T_PAMPA":"3.33","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"191.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"182.0","HELM":"PEPTIDE5673{[ac-].P.[meL].T.L.L.[dL].[meA].L.P}$PEPTIDE5673,PEPTIDE5673,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5673{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5673,PEPTIDE5673,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5673","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.1.1.2.3.1","PAMPA":"-5.52","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"46.14","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5673","TPSA":"253.04","T_PAMPA":"39.08","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"160.0","HELM":"PEPTIDE5674{[ac-].P.[meL].T.L.L.[dL].[Me_dA].L.P}$PEPTIDE5674,PEPTIDE5674,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5674{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5674,PEPTIDE5674,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5674","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.1.1.2.4.1","PAMPA":"-5.63","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"56.84","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5674","TPSA":"253.04","T_PAMPA":"31.77","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5675,PEPTIDE5675,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5675","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.1.1.3.1.1","PAMPA":"-6.07","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.07","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.84","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5675","TPSA":"253.04","T_PAMPA":"13.0","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"186.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"148.0","HELM":"PEPTIDE5676{[ac-].P.[meL].T.L.L.[meL].[meA].L.P}$PEPTIDE5676,PEPTIDE5676,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5676{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5676,PEPTIDE5676,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5676","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.1.1.3.3.1","PAMPA":"-6.5","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.55","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5676","TPSA":"244.25","T_PAMPA":"5.01","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5677,PEPTIDE5677,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5677","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.1.1.4.1.1","PAMPA":"-6.15","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.14","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5677","TPSA":"253.04","T_PAMPA":"10.86","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"200.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"194.0","HELM":"PEPTIDE5678{[ac-].P.[meL].T.L.L.[Me_dL].[dA].L.P}$PEPTIDE5678,PEPTIDE5678,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5678{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5678,PEPTIDE5678,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5678","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.1.1.4.2.1","PAMPA":"-5.98","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.98","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.46","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'Me_dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5678","TPSA":"253.04","T_PAMPA":"15.8","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"185.0","HELM":"PEPTIDE5679{[ac-].P.[meL].T.L.L.[Me_dL].[meA].L.P}$PEPTIDE5679,PEPTIDE5679,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5679{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5679,PEPTIDE5679,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5679","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.1.1.4.3.1","PAMPA":"-5.94","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"40.43","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5680,PEPTIDE5680,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5680","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_1.1.2.1.1.1","PAMPA":"-7.3","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.58","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'dL', 'L', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5680","TPSA":"261.83","T_PAMPA":"0.82","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":11,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5681,PEPTIDE5681,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5681","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_1.1.2.2.1.1","PAMPA":"-7.31","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.15","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'dL', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5683,PEPTIDE5683,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5683","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.1.2.3.1.1","PAMPA":"-5.99","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.99","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'dL', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5683","TPSA":"253.04","T_PAMPA":"15.35","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":14,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5684,PEPTIDE5684,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5684","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.1.2.3.3.1","PAMPA":"-6.44","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.2","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5684","TPSA":"244.25","T_PAMPA":"6.0","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":15,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5685,PEPTIDE5685,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5685","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.1.2.3.4.1","PAMPA":"-5.74","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.74","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"35.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'dL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a 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'P', 'meL', 'T', 'L', 'dL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5686","TPSA":"253.04","T_PAMPA":"0.83","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":17,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5687,PEPTIDE5687,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5687","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.1.3.2.1.1","PAMPA":"-6.94","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a 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'P', 'meL', 'T', 'L', 'meL', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5688","TPSA":"244.25","T_PAMPA":"2.33","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":19,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5689,PEPTIDE5689,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5689","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.1.3.3.3.1","PAMPA":"-6.18","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"41.5","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5689","TPSA":"235.46","T_PAMPA":"10.23","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":20,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"149.0","HELM":"PEPTIDE5690{[ac-].P.[meL].T.L.[meL].[meL].[Me_dA].L.P}$PEPTIDE5690,PEPTIDE5690,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5690{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5690,PEPTIDE5690,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5690","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.1.3.3.4.1","PAMPA":"-6.06","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.47","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5690","TPSA":"235.46","T_PAMPA":"13.34","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":21,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"161.0","HELM":"PEPTIDE5691{[ac-].P.[meL].T.L.[meL].[Me_dL].A.L.P}$PEPTIDE5691,PEPTIDE5691,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5691{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5691,PEPTIDE5691,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5691","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.1.3.4.1.1","PAMPA":"-6.56","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.56","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.83","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"174.0","HELM":"PEPTIDE5692{[ac-].P.[meL].T.L.[Me_dL].L.[Me_dA].L.P}$PEPTIDE5692,PEPTIDE5692,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5692{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5692,PEPTIDE5692,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5692","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.1.4.1.4.1","PAMPA":"-6.1","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.81","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'Me_dL', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5692","TPSA":"244.25","T_PAMPA":"12.35","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":23,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5693,PEPTIDE5693,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5693","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.1.4.2.1.1","PAMPA":"-6.68","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.72","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'Me_dL', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"204.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"201.0","HELM":"PEPTIDE5694{[ac-].P.[meL].T.[dL].L.L.A.L.P}$PEPTIDE5694,PEPTIDE5694,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5694{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5694,PEPTIDE5694,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5694","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_1.2.1.1.1.1","PAMPA":"-6.1","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.89","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'L', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5694","TPSA":"261.83","T_PAMPA":"12.13","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":25,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"181.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"177.0","HELM":"PEPTIDE5695{[ac-].P.[meL].T.[dL].L.L.[meA].L.P}$PEPTIDE5695,PEPTIDE5695,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5695{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5695,PEPTIDE5695,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5695","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.2.1.1.3.1","PAMPA":"-6.56","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.56","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"71.12","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5695","TPSA":"253.04","T_PAMPA":"4.44","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":26,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"186.0","HELM":"PEPTIDE5696{[ac-].P.[meL].T.[dL].L.[dL].[dA].L.P}$PEPTIDE5696,PEPTIDE5696,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5696{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a 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'P', 'meL', 'T', 'dL', 'L', 'dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5696","TPSA":"261.83","T_PAMPA":"2.67","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":27,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5697,PEPTIDE5697,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5697","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.2.1.2.3.1","PAMPA":"-5.47","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.88","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5697","TPSA":"253.04","T_PAMPA":"42.82","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":28,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"179.0","HELM":"PEPTIDE5698{[ac-].P.[meL].T.[dL].L.[dL].[Me_dA].L.P}$PEPTIDE5698,PEPTIDE5698,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5698{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5698,PEPTIDE5698,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5698","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.2.1.2.4.1","PAMPA":"-5.49","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"45.57","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5698","TPSA":"253.04","T_PAMPA":"41.32","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":29,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5699,PEPTIDE5699,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5699","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.2.1.4.3.1","PAMPA":"-5.39","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"31.43","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"169.0","HELM":"PEPTIDE5700{[ac-].P.[meL].T.[dL].L.[Me_dL].[Me_dA].L.P}$PEPTIDE5700,PEPTIDE5700,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5700{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5700,PEPTIDE5700,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5700","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.2.1.4.4.1","PAMPA":"-5.48","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.48","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"30.72","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5700","TPSA":"244.25","T_PAMPA":"42.19","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":31,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5701,PEPTIDE5701,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5701","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_1.2.2.1.1.1","PAMPA":"-6.86","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'L', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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'P', 'meL', 'T', 'dL', 'dL', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5702","TPSA":"261.83","T_PAMPA":"2.77","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":33,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5703,PEPTIDE5703,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5703","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.2.2.2.3.1","PAMPA":"-6.06","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.48","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5703","TPSA":"253.04","T_PAMPA":"13.18","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":34,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5704,PEPTIDE5704,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5704","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.2.2.2.4.1","PAMPA":"-6.24","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5704","TPSA":"253.04","T_PAMPA":"9.11","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":35,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5705,PEPTIDE5705,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5705","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.2.2.3.1.1","PAMPA":"-6.09","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5705","TPSA":"253.04","T_PAMPA":"12.6","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":36,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5706,PEPTIDE5706,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5706","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.2.2.3.3.1","PAMPA":"-5.86","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.02","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5706","TPSA":"244.25","T_PAMPA":"20.27","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":37,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5707,PEPTIDE5707,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5707","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.2.2.3.4.1","PAMPA":"-6.08","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.08","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"67.66","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5708,PEPTIDE5708,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5708","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.2.2.4.1.1","PAMPA":"-6.37","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.37","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.46","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5708","TPSA":"253.04","T_PAMPA":"6.8","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":39,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5709,PEPTIDE5709,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5709","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.2.2.4.2.1","PAMPA":"-6.32","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.22","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'Me_dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5709","TPSA":"253.04","T_PAMPA":"7.64","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":40,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"157.0","HELM":"PEPTIDE5710{[ac-].P.[meL].T.[dL].[dL].[Me_dL].[meA].L.P}$PEPTIDE5710,PEPTIDE5710,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5710{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5710,PEPTIDE5710,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5710","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.2.2.4.3.1","PAMPA":"-5.87","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.87","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"67.38","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5710","TPSA":"244.25","T_PAMPA":"19.98","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":41,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"154.0","HELM":"PEPTIDE5711{[ac-].P.[meL].T.[dL].[dL].[Me_dL].[Me_dA].L.P}$PEPTIDE5711,PEPTIDE5711,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5711{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5711,PEPTIDE5711,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5711","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.2.2.4.4.1","PAMPA":"-6.13","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.29","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5711","TPSA":"244.25","T_PAMPA":"11.4","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":42,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"167.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"170.0","HELM":"PEPTIDE5712{[ac-].P.[meL].T.[dL].[meL].L.[meA].L.P}$PEPTIDE5712,PEPTIDE5712,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5712{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5712,PEPTIDE5712,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5712","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.2.3.1.3.1","PAMPA":"-5.96","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5712","TPSA":"244.25","T_PAMPA":"16.57","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":43,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"160.0","HELM":"PEPTIDE5713{[ac-].P.[meL].T.[dL].[meL].L.[Me_dA].L.P}$PEPTIDE5713,PEPTIDE5713,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5713{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5713,PEPTIDE5713,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5713","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.2.3.1.4.1","PAMPA":"-5.77","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.77","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.57","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5713","TPSA":"244.25","T_PAMPA":"24.18","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":44,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"156.0","HELM":"PEPTIDE5714{[ac-].P.[meL].T.[dL].[meL].[dL].[Me_dA].L.P}$PEPTIDE5714,PEPTIDE5714,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5714{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5714,PEPTIDE5714,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5714","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.2.3.2.4.1","PAMPA":"-5.48","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.48","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.82","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5714","TPSA":"244.25","T_PAMPA":"41.89","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":45,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"174.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"173.0","HELM":"PEPTIDE5715{[ac-].P.[meL].T.[dL].[meL].[meL].A.L.P}$PEPTIDE5715,PEPTIDE5715,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5715{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5715,PEPTIDE5715,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5715","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.2.3.3.1.1","PAMPA":"-5.67","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.61","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5715","TPSA":"244.25","T_PAMPA":"29.67","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":46,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"171.0","HELM":"PEPTIDE5716{[ac-].P.[meL].T.[dL].[meL].[Me_dL].[dA].L.P}$PEPTIDE5716,PEPTIDE5716,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5716{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5716,PEPTIDE5716,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5716","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.2.3.4.2.1","PAMPA":"-5.85","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.13","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'Me_dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5716","TPSA":"244.25","T_PAMPA":"20.86","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":47,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"168.0","HELM":"PEPTIDE5717{[ac-].P.[meL].T.[dL].[meL].[Me_dL].[meA].L.P}$PEPTIDE5717,PEPTIDE5717,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5717{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5717,PEPTIDE5717,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5717","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.2.3.4.3.1","PAMPA":"-5.34","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"28.17","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5717","TPSA":"235.46","T_PAMPA":"52.89","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":48,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"147.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"152.0","HELM":"PEPTIDE5718{[ac-].P.[meL].T.[dL].[meL].[Me_dL].[Me_dA].L.P}$PEPTIDE5718,PEPTIDE5718,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5718{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5718,PEPTIDE5718,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5718","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.2.3.4.4.1","PAMPA":"-5.4","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"22.2","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5718","TPSA":"235.46","T_PAMPA":"47.61","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":49,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.724859375","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.895905973","BCUT2D_MRHI":"-1.89e-16","BCUT2D_MRLOW":"-1.136014557","BCUT2D_MWHI":"3.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.018031639","BertzCT":"5531.252351","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"184.0","HELM":"PEPTIDE5719{[ac-].P.[meL].T.[dL].[Me_dL].[dL].A.L.P}$PEPTIDE5719,PEPTIDE5719,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5719{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5719,PEPTIDE5719,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5719","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.2.4.2.1.1","PAMPA":"-6.12","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"64.64","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5719","TPSA":"253.04","T_PAMPA":"11.61","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":50,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"150.0","HELM":"PEPTIDE5720{[ac-].P.[meL].T.[dL].[Me_dL].[meL].[meA].L.P}$PEPTIDE5720,PEPTIDE5720,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5720{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5720,PEPTIDE5720,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5720","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.2.4.3.3.1","PAMPA":"-5.39","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"32.72","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5720","TPSA":"235.46","T_PAMPA":"48.38","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":51,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"147.0","HELM":"PEPTIDE5721{[ac-].P.[meL].T.[dL].[Me_dL].[meL].[Me_dA].L.P}$PEPTIDE5721,PEPTIDE5721,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5721{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5721,PEPTIDE5721,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5721","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.2.4.3.4.1","PAMPA":"-5.46","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"34.24","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5721","TPSA":"235.46","T_PAMPA":"43.17","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":52,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"152.0","HELM":"PEPTIDE5722{[ac-].P.[meL].T.[dL].[Me_dL].[Me_dL].[meA].L.P}$PEPTIDE5722,PEPTIDE5722,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5722{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5722,PEPTIDE5722,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5722","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.2.4.4.3.1","PAMPA":"-5.6","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"35.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5722","TPSA":"235.46","T_PAMPA":"33.71","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":53,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"172.0","HELM":"PEPTIDE5723{[ac-].P.[meL].T.[meL].L.L.[meA].L.P}$PEPTIDE5723,PEPTIDE5723,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5723{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5723,PEPTIDE5723,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5723","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.3.1.1.3.1","PAMPA":"-6.68","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.11","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5723","TPSA":"244.25","T_PAMPA":"3.37","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":54,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"180.0","HELM":"PEPTIDE5724{[ac-].P.[meL].T.[meL].L.[dL].A.L.P}$PEPTIDE5724,PEPTIDE5724,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5724{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5724,PEPTIDE5724,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5724","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.3.1.2.1.1","PAMPA":"-5.77","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.77","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.82","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5724","TPSA":"253.04","T_PAMPA":"24.57","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":55,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"169.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"166.0","HELM":"PEPTIDE5725{[ac-].P.[meL].T.[meL].L.[dL].[meA].L.P}$PEPTIDE5725,PEPTIDE5725,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5725{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5725,PEPTIDE5725,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5725","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.3.1.2.3.1","PAMPA":"-5.25","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"32.85","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5725","TPSA":"244.25","T_PAMPA":"60.1","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":56,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"201.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"176.0","HELM":"PEPTIDE5726{[ac-].P.[meL].T.[meL].L.[dL].[Me_dA].L.P}$PEPTIDE5726,PEPTIDE5726,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5726{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5726,PEPTIDE5726,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5726","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.3.1.2.4.1","PAMPA":"-5.27","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.27","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.97","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5726","TPSA":"244.25","T_PAMPA":"58.9","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":57,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"171.0","HELM":"PEPTIDE5727{[ac-].P.[meL].T.[meL].L.[meL].[meA].L.P}$PEPTIDE5727,PEPTIDE5727,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5727{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5727,PEPTIDE5727,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5727","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.3.1.3.3.1","PAMPA":"-5.42","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.42","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.97","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5727","TPSA":"235.46","T_PAMPA":"46.1","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":58,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"140.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"125.0","HELM":"PEPTIDE5728{[ac-].P.[meL].T.[meL].L.[meL].[Me_dA].L.P}$PEPTIDE5728,PEPTIDE5728,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5728{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5728,PEPTIDE5728,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5728","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.3.1.3.4.1","PAMPA":"-5.31","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"28.36","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5728","TPSA":"235.46","T_PAMPA":"55.53","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":59,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"184.0","HELM":"PEPTIDE5729{[ac-].P.[meL].T.[meL].L.[Me_dL].A.L.P}$PEPTIDE5729,PEPTIDE5729,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5729{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5729,PEPTIDE5729,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5729","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.3.1.4.1.1","PAMPA":"-5.39","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.89","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5729","TPSA":"244.25","T_PAMPA":"48.4","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":60,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"167.0","HELM":"PEPTIDE5730{[ac-].P.[meL].T.[meL].L.[Me_dL].[meA].L.P}$PEPTIDE5730,PEPTIDE5730,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5730{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5730,PEPTIDE5730,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5730","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.3.1.4.3.1","PAMPA":"-5.27","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.27","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"16.03","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5730","TPSA":"235.46","T_PAMPA":"58.62","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":61,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"162.0","HELM":"PEPTIDE5731{[ac-].P.[meL].T.[meL].L.[Me_dL].[Me_dA].L.P}$PEPTIDE5731,PEPTIDE5731,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5731{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5731,PEPTIDE5731,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5731","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.3.1.4.4.1","PAMPA":"-5.22","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"16.3","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5731","TPSA":"235.46","T_PAMPA":"63.04","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":62,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"192.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"190.0","HELM":"PEPTIDE5732{[ac-].P.[meL].T.[meL].[dL].L.A.L.P}$PEPTIDE5732,PEPTIDE5732,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5732{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5732,PEPTIDE5732,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5732","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.3.2.1.1.1","PAMPA":"-6.69","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.69","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.51","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'dL', 'L', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5732","TPSA":"253.04","T_PAMPA":"3.28","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":63,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"156.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"150.0","HELM":"PEPTIDE5733{[ac-].P.[meL].T.[meL].[dL].[meL].[meA].L.P}$PEPTIDE5733,PEPTIDE5733,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5733{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5733,PEPTIDE5733,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5733","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.3.2.3.3.1","PAMPA":"-5.8","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.8","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.78","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5733","TPSA":"235.46","T_PAMPA":"22.72","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":64,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"177.0","HELM":"PEPTIDE5734{[ac-].P.[meL].T.[meL].[dL].[Me_dL].A.L.P}$PEPTIDE5734,PEPTIDE5734,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5734{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5734,PEPTIDE5734,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5734","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.3.2.4.1.1","PAMPA":"-6.23","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.23","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.0","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'dL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5734","TPSA":"244.25","T_PAMPA":"9.16","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":65,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"155.0","HELM":"PEPTIDE5735{[ac-].P.[meL].T.[meL].[meL].L.[meA].L.P}$PEPTIDE5735,PEPTIDE5735,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5735{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5735,PEPTIDE5735,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5735","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.3.3.1.3.1","PAMPA":"-6.15","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.85","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5735","TPSA":"235.46","T_PAMPA":"10.93","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":66,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"179.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"177.0","HELM":"PEPTIDE5736{[ac-].P.[meL].T.[meL].[meL].L.[Me_dA].L.P}$PEPTIDE5736,PEPTIDE5736,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5736{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5736,PEPTIDE5736,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5736","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.3.3.1.4.1","PAMPA":"-6.05","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.89","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5736","TPSA":"235.46","T_PAMPA":"13.48","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":67,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"144.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"135.0","HELM":"PEPTIDE5737{[ac-].P.[meL].T.[meL].[meL].[meL].[Me_dA].L.P}$PEPTIDE5737,PEPTIDE5737,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5737{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5737,PEPTIDE5737,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5737","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_1.3.3.3.4.1","PAMPA":"-5.31","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"35.64","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5737","TPSA":"226.67","T_PAMPA":"55.59","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":68,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"156.0","HELM":"PEPTIDE5738{[ac-].P.[meL].T.[meL].[meL].[Me_dL].[meA].L.P}$PEPTIDE5738,PEPTIDE5738,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5738{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5738,PEPTIDE5738,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5738","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_1.3.3.4.3.1","PAMPA":"-5.29","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"18.63","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5738","TPSA":"226.67","T_PAMPA":"56.8","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":69,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.99e-16","BCUT2D_CHGLO":"-2.732208957","BCUT2D_LOGPHI":"-3.72e-16","BCUT2D_LOGPLOW":"-2.888510242","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.136171018","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.112428343","BertzCT":"5643.16084","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.986111111","FractionCSP3":"0.807692308","H2O_3DPSA":"183.0","HELM":"PEPTIDE5739{[ac-].P.[meL].T.[meL].[Me_dL].L.A.L.P}$PEPTIDE5739,PEPTIDE5739,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5739{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5739,PEPTIDE5739,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5739","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.3.4.1.1.1","PAMPA":"-6.02","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.02","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.1","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'L', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5739","TPSA":"244.25","T_PAMPA":"14.59","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":70,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.99e-16","BCUT2D_CHGLO":"-2.732208957","BCUT2D_LOGPHI":"-3.72e-16","BCUT2D_LOGPLOW":"-2.888510242","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.136171018","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.112428343","BertzCT":"5643.16084","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.986111111","FractionCSP3":"0.807692308","H2O_3DPSA":"178.0","HELM":"PEPTIDE5740{[ac-].P.[meL].T.[meL].[Me_dL].[dL].[dA].L.P}$PEPTIDE5740,PEPTIDE5740,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5740{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5740,PEPTIDE5740,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5740","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.3.4.2.2.1","PAMPA":"-6.28","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"66.98","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5740","TPSA":"244.25","T_PAMPA":"8.25","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":71,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"155.0","HELM":"PEPTIDE5741{[ac-].P.[meL].T.[meL].[Me_dL].[dL].[meA].L.P}$PEPTIDE5741,PEPTIDE5741,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5741{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5741,PEPTIDE5741,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5741","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.3.4.2.3.1","PAMPA":"-6.02","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.02","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"74.91","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5741","TPSA":"235.46","T_PAMPA":"14.54","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":72,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"142.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"142.0","HELM":"PEPTIDE5742{[ac-].P.[meL].T.[meL].[Me_dL].[meL].[meA].L.P}$PEPTIDE5742,PEPTIDE5742,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5742{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5742,PEPTIDE5742,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5742","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_1.3.4.3.3.1","PAMPA":"-5.47","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"37.18","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5742","TPSA":"226.67","T_PAMPA":"42.89","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":73,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"167.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"162.0","HELM":"PEPTIDE5743{[ac-].P.[meL].T.[meL].[Me_dL].[meL].[Me_dA].L.P}$PEPTIDE5743,PEPTIDE5743,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5743{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5743,PEPTIDE5743,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5743","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_1.3.4.3.4.1","PAMPA":"-5.54","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"38.01","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5743","TPSA":"226.67","T_PAMPA":"37.48","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":74,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"142.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"122.0","HELM":"PEPTIDE5744{[ac-].P.[meL].T.[meL].[Me_dL].[Me_dL].[meA].L.P}$PEPTIDE5744,PEPTIDE5744,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5744{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5744,PEPTIDE5744,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5744","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_1.3.4.4.3.1","PAMPA":"-5.61","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.61","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"46.06","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5744","TPSA":"226.67","T_PAMPA":"32.98","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":75,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"159.0","HELM":"PEPTIDE5745{[ac-].P.[meL].T.[Me_dL].L.[meL].[meA].L.P}$PEPTIDE5745,PEPTIDE5745,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5745{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5745,PEPTIDE5745,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5745","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.4.1.3.3.1","PAMPA":"-5.36","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"43.85","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'L', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5745","TPSA":"235.46","T_PAMPA":"51.16","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":76,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"161.0","HELM":"PEPTIDE5746{[ac-].P.[meL].T.[Me_dL].L.[Me_dL].[Me_dA].L.P}$PEPTIDE5746,PEPTIDE5746,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5746{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5746,PEPTIDE5746,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5746","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.4.1.4.4.1","PAMPA":"-5.28","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"23.62","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'L', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5746","TPSA":"235.46","T_PAMPA":"57.88","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":77,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"182.0","HELM":"PEPTIDE5747{[ac-].P.[meL].T.[Me_dL].[dL].L.[meA].L.P}$PEPTIDE5747,PEPTIDE5747,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5747{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5747,PEPTIDE5747,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5747","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.4.2.1.3.1","PAMPA":"-6.45","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.45","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.46","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5748,PEPTIDE5748,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5748","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.4.2.1.4.1","PAMPA":"-6.1","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.78","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5748","TPSA":"244.25","T_PAMPA":"12.17","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":79,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5749,PEPTIDE5749,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5749","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.4.2.2.1.1","PAMPA":"-6.47","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.52","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5749","TPSA":"253.04","T_PAMPA":"5.42","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":80,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5750,PEPTIDE5750,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5750","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_1.4.2.2.2.1","PAMPA":"-6.06","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.94","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5750","TPSA":"253.04","T_PAMPA":"13.39","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":81,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5751,PEPTIDE5751,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5751","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.4.2.3.3.1","PAMPA":"-5.31","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"24.45","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5751","TPSA":"235.46","T_PAMPA":"55.65","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":82,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"175.0","HELM":"PEPTIDE5752{[ac-].P.[meL].T.[Me_dL].[dL].[meL].[Me_dA].L.P}$PEPTIDE5752,PEPTIDE5752,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5752{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5752,PEPTIDE5752,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5752","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.4.2.3.4.1","PAMPA":"-5.36","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"41.51","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5752","TPSA":"235.46","T_PAMPA":"51.4","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":83,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"183.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"182.0","HELM":"PEPTIDE5753{[ac-].P.[meL].T.[Me_dL].[dL].[Me_dL].A.L.P}$PEPTIDE5753,PEPTIDE5753,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5753{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5753,PEPTIDE5753,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5753","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_1.4.2.4.1.1","PAMPA":"-5.99","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.99","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.78","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5753","TPSA":"244.25","T_PAMPA":"15.43","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":84,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"160.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"155.0","HELM":"PEPTIDE5754{[ac-].P.[meL].T.[Me_dL].[dL].[Me_dL].[Me_dA].L.P}$PEPTIDE5754,PEPTIDE5754,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5754{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5754,PEPTIDE5754,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5754","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.4.2.4.4.1","PAMPA":"-5.24","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"29.35","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5754","TPSA":"235.46","T_PAMPA":"61.39","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":85,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"159.0","HELM":"PEPTIDE5755{[ac-].P.[meL].T.[Me_dL].[meL].L.[Me_dA].L.P}$PEPTIDE5755,PEPTIDE5755,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5755{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5755,PEPTIDE5755,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5755","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.4.3.1.4.1","PAMPA":"-5.88","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.88","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"67.92","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5755","TPSA":"235.46","T_PAMPA":"19.33","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":86,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"158.0","HELM":"PEPTIDE5756{[ac-].P.[meL].T.[Me_dL].[meL].[meL].[meA].L.P}$PEPTIDE5756,PEPTIDE5756,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5756{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5756,PEPTIDE5756,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5756","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_1.4.3.3.3.1","PAMPA":"-5.29","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"22.96","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5756","TPSA":"226.67","T_PAMPA":"57.1","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":87,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"144.0","HELM":"PEPTIDE5757{[ac-].P.[meL].T.[Me_dL].[meL].[meL].[Me_dA].L.P}$PEPTIDE5757,PEPTIDE5757,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5757{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5757,PEPTIDE5757,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5757","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_1.4.3.3.4.1","PAMPA":"-5.32","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"35.47","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5757","TPSA":"226.67","T_PAMPA":"54.03","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":88,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.76e-16","BCUT2D_CHGLO":"-2.738521589","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.884997934","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136337914","BCUT2D_MWHI":"2.4e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.184121476","BertzCT":"5755.362918","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.328767123","FpDensityMorgan3":"1.890410959","FractionCSP3":"0.811320755","H2O_3DPSA":"177.0","HELM":"PEPTIDE5758{[ac-].P.[meL].T.[Me_dL].[meL].[Me_dL].A.L.P}$PEPTIDE5758,PEPTIDE5758,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5758{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5758,PEPTIDE5758,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5758","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.4.3.4.1.1","PAMPA":"-5.36","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"28.34","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5758","TPSA":"235.46","T_PAMPA":"51.36","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":89,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"154.0","HELM":"PEPTIDE5759{[ac-].P.[meL].T.[Me_dL].[meL].[Me_dL].[Me_dA].L.P}$PEPTIDE5759,PEPTIDE5759,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5759{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5759,PEPTIDE5759,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5759","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_1.4.3.4.4.1","PAMPA":"-5.24","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"16.12","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5759","TPSA":"226.67","T_PAMPA":"60.99","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":90,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"151.0","HELM":"PEPTIDE5760{[ac-].P.[meL].T.[Me_dL].[Me_dL].L.[Me_dA].L.P}$PEPTIDE5760,PEPTIDE5760,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5760{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5760,PEPTIDE5760,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5760","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.4.4.1.4.1","PAMPA":"-5.45","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.45","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.6","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'Me_dL', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5760","TPSA":"235.46","T_PAMPA":"43.88","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":91,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"165.0","HELM":"PEPTIDE5761{[ac-].P.[meL].T.[Me_dL].[Me_dL].[dL].[meA].L.P}$PEPTIDE5761,PEPTIDE5761,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5761{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5761,PEPTIDE5761,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5761","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_1.4.4.2.3.1","PAMPA":"-5.3","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"27.7","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'Me_dL', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5761","TPSA":"235.46","T_PAMPA":"56.45","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":92,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"146.0","HELM":"PEPTIDE5762{[ac-].P.[meL].T.[Me_dL].[Me_dL].[meL].[meA].L.P}$PEPTIDE5762,PEPTIDE5762,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5762{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5762,PEPTIDE5762,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5762","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_1.4.4.3.3.1","PAMPA":"-5.19","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"20.92","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'Me_dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5762","TPSA":"226.67","T_PAMPA":"65.25","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":93,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"144.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"137.0","HELM":"PEPTIDE5763{[ac-].P.[meL].T.[Me_dL].[Me_dL].[Me_dL].[Me_dA].L.P}$PEPTIDE5763,PEPTIDE5763,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5763{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5763,PEPTIDE5763,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5763","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_1.4.4.4.4.1","PAMPA":"-5.19","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"25.82","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'Me_dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5763","TPSA":"226.67","T_PAMPA":"65.43","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":94,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"206.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"200.0","HELM":"PEPTIDE5764{[ac-].P.[meL].T.L.L.L.A.[dL].[dP]}$PEPTIDE5764,PEPTIDE5764,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5764{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5764,PEPTIDE5764,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5764","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_10.1.1.1.1.2","PAMPA":"-9.0","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-9.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"105.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5764","TPSA":"261.83","T_PAMPA":"0.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":95,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"205.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"202.0","HELM":"PEPTIDE5765{[ac-].P.[meL].T.L.L.[dL].A.[dL].[dP]}$PEPTIDE5765,PEPTIDE5765,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5765{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5765,PEPTIDE5765,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5765","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_10.1.1.2.1.2","PAMPA":"-8.7","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-8.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"98.43","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5766,PEPTIDE5766,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5766","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_10.1.1.2.3.2","PAMPA":"-7.68","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.45","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5766","TPSA":"253.04","T_PAMPA":"0.0","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":97,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5767,PEPTIDE5767,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5767","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_10.1.1.2.4.2","PAMPA":"-6.84","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.84","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"100.05","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5767","TPSA":"253.04","T_PAMPA":"2.37","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":98,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"174.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"157.0","HELM":"PEPTIDE5768{[ac-].P.[meL].T.L.L.[meL].[meA].[dL].[dP]}$PEPTIDE5768,PEPTIDE5768,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5768{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5768,PEPTIDE5768,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5768","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.1.1.3.3.2","PAMPA":"-6.76","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.76","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"100.51","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5768","TPSA":"244.25","T_PAMPA":"2.85","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":99,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"166.0","HELM":"PEPTIDE5769{[ac-].P.[meL].T.L.L.[meL].[Me_dA].[dL].[dP]}$PEPTIDE5769,PEPTIDE5769,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5769{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5769,PEPTIDE5769,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5769","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.1.1.3.4.2","PAMPA":"-6.36","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.25","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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'P', 'meL', 'T', 'L', 'dL', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5771,PEPTIDE5771,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5771","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_10.1.2.2.2.2","PAMPA":"-7.2","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"104.95","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'dL', 'dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5771","TPSA":"261.83","T_PAMPA":"1.03","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":102,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"150.0","HELM":"PEPTIDE5772{[ac-].P.[meL].T.L.[dL].[meL].[meA].[dL].[dP]}$PEPTIDE5772,PEPTIDE5772,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5772{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5772,PEPTIDE5772,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5772","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.1.2.3.3.2","PAMPA":"-5.72","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.93","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5772","TPSA":"244.25","T_PAMPA":"27.15","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":103,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5773,PEPTIDE5773,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5773","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.1.3.1.4.2","PAMPA":"-5.49","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"62.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5773","TPSA":"244.25","T_PAMPA":"41.02","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":104,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"169.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"167.0","HELM":"PEPTIDE5774{[ac-].P.[meL].T.L.[meL].[Me_dL].[meA].[dL].[dP]}$PEPTIDE5774,PEPTIDE5774,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5774{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5774,PEPTIDE5774,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5774","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.1.3.4.3.2","PAMPA":"-6.1","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.03","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5774","TPSA":"235.46","T_PAMPA":"12.29","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":105,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"170.0","HELM":"PEPTIDE5775{[ac-].P.[meL].T.L.[Me_dL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE5775,PEPTIDE5775,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5775{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5775,PEPTIDE5775,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5775","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.1.4.2.4.2","PAMPA":"-6.43","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"95.05","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'Me_dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5775","TPSA":"244.25","T_PAMPA":"5.88","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":106,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"148.0","HELM":"PEPTIDE5776{[ac-].P.[meL].T.L.[Me_dL].[meL].[meA].[dL].[dP]}$PEPTIDE5776,PEPTIDE5776,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5776{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5776,PEPTIDE5776,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5776","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.1.4.3.3.2","PAMPA":"-5.59","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"48.28","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'Me_dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5776","TPSA":"235.46","T_PAMPA":"34.45","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":107,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"190.0","HELM":"PEPTIDE5777{[ac-].P.[meL].T.L.[Me_dL].[Me_dL].[dA].[dL].[dP]}$PEPTIDE5777,PEPTIDE5777,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5777{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5777,PEPTIDE5777,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5777","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.1.4.4.2.2","PAMPA":"-6.85","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"103.07","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'Me_dL', 'Me_dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5777","TPSA":"244.25","T_PAMPA":"2.31","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":108,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"153.0","HELM":"PEPTIDE5778{[ac-].P.[meL].T.L.[Me_dL].[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE5778,PEPTIDE5778,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5778{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5778,PEPTIDE5778,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5778","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.1.4.4.4.2","PAMPA":"-6.13","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.7","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'Me_dL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5778","TPSA":"235.46","T_PAMPA":"11.41","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":109,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"176.0","HELM":"PEPTIDE5779{[ac-].P.[meL].T.[dL].L.L.[Me_dA].[dL].[dP]}$PEPTIDE5779,PEPTIDE5779,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5779{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5779,PEPTIDE5779,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5779","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_10.2.1.1.4.2","PAMPA":"-5.85","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.44","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5779","TPSA":"253.04","T_PAMPA":"20.77","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":110,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"198.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"191.0","HELM":"PEPTIDE5780{[ac-].P.[meL].T.[dL].L.[dL].[Me_dA].[dL].[dP]}$PEPTIDE5780,PEPTIDE5780,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5780{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5780,PEPTIDE5780,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5780","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_10.2.1.2.4.2","PAMPA":"-7.16","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.16","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"94.9","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5780","TPSA":"253.04","T_PAMPA":"1.12","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":111,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5781,PEPTIDE5781,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5781","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.2.1.3.3.2","PAMPA":"-6.65","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.65","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.14","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5781","TPSA":"244.25","T_PAMPA":"3.6","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":112,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"197.0","HELM":"PEPTIDE5782{[ac-].P.[meL].T.[dL].L.[Me_dL].[dA].[dL].[dP]}$PEPTIDE5782,PEPTIDE5782,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5782{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5782,PEPTIDE5782,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5782","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_10.2.1.4.2.2","PAMPA":"-6.41","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.48","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'Me_dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5782","TPSA":"253.04","T_PAMPA":"6.28","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":113,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5783,PEPTIDE5783,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5783","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.2.1.4.3.2","PAMPA":"-5.4","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.9","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5783","TPSA":"244.25","T_PAMPA":"47.97","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":114,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"173.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"173.0","HELM":"PEPTIDE5784{[ac-].P.[meL].T.[dL].L.[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE5784,PEPTIDE5784,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5784{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5784,PEPTIDE5784,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5784","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.2.1.4.4.2","PAMPA":"-5.85","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.64","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5784","TPSA":"244.25","T_PAMPA":"20.92","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":115,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"185.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"194.0","HELM":"PEPTIDE5785{[ac-].P.[meL].T.[dL].[dL].L.A.[dL].[dP]}$PEPTIDE5785,PEPTIDE5785,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5785{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5785,PEPTIDE5785,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5785","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_10.2.2.1.1.2","PAMPA":"-7.29","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"102.48","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"201.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"194.0","HELM":"PEPTIDE5786{[ac-].P.[meL].T.[dL].[dL].[dL].A.[dL].[dP]}$PEPTIDE5786,PEPTIDE5786,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5786{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5786,PEPTIDE5786,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5786","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_10.2.2.2.1.2","PAMPA":"-9.0","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-9.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"105.7","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5786","TPSA":"261.83","T_PAMPA":"0.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":117,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"210.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"214.0","HELM":"PEPTIDE5787{[ac-].P.[meL].T.[dL].[dL].[dL].[dA].[dL].[dP]}$PEPTIDE5787,PEPTIDE5787,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5787{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5787,PEPTIDE5787,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5787","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_10.2.2.2.2.2","PAMPA":"-9.0","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-9.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"101.6","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5787","TPSA":"261.83","T_PAMPA":"0.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":118,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"177.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"174.0","HELM":"PEPTIDE5788{[ac-].P.[meL].T.[dL].[dL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE5788,PEPTIDE5788,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5788{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5788,PEPTIDE5788,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5788","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_10.2.2.2.4.2","PAMPA":"-6.89","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"98.83","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5788","TPSA":"253.04","T_PAMPA":"2.08","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":119,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"169.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"167.0","HELM":"PEPTIDE5789{[ac-].P.[meL].T.[dL].[dL].[meL].[meA].[dL].[dP]}$PEPTIDE5789,PEPTIDE5789,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5789{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5789,PEPTIDE5789,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5789","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.2.2.3.3.2","PAMPA":"-6.4","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.07","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5789","TPSA":"244.25","T_PAMPA":"6.3","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":120,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"170.0","HELM":"PEPTIDE5790{[ac-].P.[meL].T.[dL].[dL].[Me_dL].[dA].[dL].[dP]}$PEPTIDE5790,PEPTIDE5790,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5790{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5790,PEPTIDE5790,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5790","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_10.2.2.4.2.2","PAMPA":"-6.85","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'Me_dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5790","TPSA":"253.04","T_PAMPA":"2.29","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":121,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"201.0","HELM":"PEPTIDE5791{[ac-].P.[meL].T.[dL].[dL].[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE5791,PEPTIDE5791,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5791{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5791,PEPTIDE5791,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5791","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.2.2.4.4.2","PAMPA":"-6.26","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.26","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.9","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5791","TPSA":"244.25","T_PAMPA":"8.62","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":122,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"197.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"191.0","HELM":"PEPTIDE5792{[ac-].P.[meL].T.[dL].[meL].L.[Me_dA].[dL].[dP]}$PEPTIDE5792,PEPTIDE5792,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5792{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5792,PEPTIDE5792,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5792","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.2.3.1.4.2","PAMPA":"-5.83","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.83","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.22","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5792","TPSA":"244.25","T_PAMPA":"21.84","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":123,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"164.0","HELM":"PEPTIDE5793{[ac-].P.[meL].T.[dL].[meL].[meL].A.[dL].[dP]}$PEPTIDE5793,PEPTIDE5793,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5793{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5793,PEPTIDE5793,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5793","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.2.3.3.1.2","PAMPA":"-6.11","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'meL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5793","TPSA":"244.25","T_PAMPA":"12.09","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":124,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"179.0","HELM":"PEPTIDE5794{[ac-].P.[meL].T.[dL].[meL].[Me_dL].A.[dL].[dP]}$PEPTIDE5794,PEPTIDE5794,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5794{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5794,PEPTIDE5794,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5794","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.2.3.4.1.2","PAMPA":"-6.25","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.92","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'Me_dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5794","TPSA":"244.25","T_PAMPA":"8.82","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":125,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"152.0","HELM":"PEPTIDE5795{[ac-].P.[meL].T.[dL].[meL].[Me_dL].[dA].[dL].[dP]}$PEPTIDE5795,PEPTIDE5795,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5795{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5795,PEPTIDE5795,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5795","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.2.3.4.2.2","PAMPA":"-6.05","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.94","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'Me_dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5795","TPSA":"244.25","T_PAMPA":"13.74","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":126,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.724859375","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.895905973","BCUT2D_MRHI":"-1.89e-16","BCUT2D_MRLOW":"-1.136014557","BCUT2D_MWHI":"3.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.018031639","BertzCT":"5531.252351","CHCl3_3DPSA":"198.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"189.0","HELM":"PEPTIDE5796{[ac-].P.[meL].T.[dL].[Me_dL].[dL].A.[dL].[dP]}$PEPTIDE5796,PEPTIDE5796,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5796{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5796,PEPTIDE5796,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5796","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_10.2.4.2.1.2","PAMPA":"-6.39","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"89.24","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5796","TPSA":"253.04","T_PAMPA":"6.46","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":127,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5797,PEPTIDE5797,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5797","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.2.4.2.4.2","PAMPA":"-6.93","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"94.79","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5797","TPSA":"244.25","T_PAMPA":"1.91","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":128,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"189.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"189.0","HELM":"PEPTIDE5798{[ac-].P.[meL].T.[dL].[Me_dL].[meL].[meA].[dL].[dP]}$PEPTIDE5798,PEPTIDE5798,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5798{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5798,PEPTIDE5798,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5798","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.2.4.3.3.2","PAMPA":"-5.93","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"28.34","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5798","TPSA":"235.46","T_PAMPA":"17.76","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":129,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"169.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"161.0","HELM":"PEPTIDE5799{[ac-].P.[meL].T.[dL].[Me_dL].[meL].[Me_dA].[dL].[dP]}$PEPTIDE5799,PEPTIDE5799,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5799{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5799,PEPTIDE5799,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5799","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.2.4.3.4.2","PAMPA":"-6.21","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.14","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5799","TPSA":"235.46","T_PAMPA":"9.74","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":130,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"142.0","HELM":"PEPTIDE5800{[ac-].P.[meL].T.[dL].[Me_dL].[Me_dL].[dA].[dL].[dP]}$PEPTIDE5800,PEPTIDE5800,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5800{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5800,PEPTIDE5800,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5800","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.2.4.4.2.2","PAMPA":"-6.51","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.66","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'Me_dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5800","TPSA":"244.25","T_PAMPA":"4.94","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":131,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"184.0","HELM":"PEPTIDE5801{[ac-].P.[meL].T.[meL].L.L.A.[dL].[dP]}$PEPTIDE5801,PEPTIDE5801,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5801{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5801,PEPTIDE5801,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5801","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_10.3.1.1.1.2","PAMPA":"-9.0","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-9.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"107.65","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5801","TPSA":"253.04","T_PAMPA":"0.0","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":132,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"173.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"177.0","HELM":"PEPTIDE5802{[ac-].P.[meL].T.[meL].L.L.[meA].[dL].[dP]}$PEPTIDE5802,PEPTIDE5802,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5802{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5802,PEPTIDE5802,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5802","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.3.1.1.3.2","PAMPA":"-6.37","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.37","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"90.0","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5802","TPSA":"244.25","T_PAMPA":"6.77","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":133,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5803,PEPTIDE5803,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5803","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"-6.3","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.3.1.3.1.2","PAMPA":"-6.97","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.97","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"101.88","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'meL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5803","TPSA":"244.25","T_PAMPA":"2.0","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":134,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"145.0","HELM":"PEPTIDE5804{[ac-].P.[meL].T.[meL].L.[meL].[meA].[dL].[dP]}$PEPTIDE5804,PEPTIDE5804,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5804{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5804,PEPTIDE5804,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5804","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.3.1.3.3.2","PAMPA":"-6.3","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.73","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5804","TPSA":"235.46","T_PAMPA":"7.9","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":135,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"175.0","HELM":"PEPTIDE5805{[ac-].P.[meL].T.[meL].[dL].L.[meA].[dL].[dP]}$PEPTIDE5805,PEPTIDE5805,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5805{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5805,PEPTIDE5805,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5805","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.3.2.1.3.2","PAMPA":"-6.01","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'dL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5805","TPSA":"244.25","T_PAMPA":"14.79","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":136,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"164.0","HELM":"PEPTIDE5806{[ac-].P.[meL].T.[meL].[dL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE5806,PEPTIDE5806,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5806{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5806,PEPTIDE5806,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5806","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.3.2.2.4.2","PAMPA":"-6.9","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.9","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"101.96","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5806","TPSA":"244.25","T_PAMPA":"2.03","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":137,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5807,PEPTIDE5807,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5807","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.3.2.3.3.2","PAMPA":"-5.76","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.76","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"44.21","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5807","TPSA":"235.46","T_PAMPA":"24.79","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":138,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"164.0","HELM":"PEPTIDE5808{[ac-].P.[meL].T.[meL].[dL].[meL].[Me_dA].[dL].[dP]}$PEPTIDE5808,PEPTIDE5808,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5808{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5808,PEPTIDE5808,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5808","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.3.2.3.4.2","PAMPA":"-5.4","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"67.49","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'dL', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5808","TPSA":"235.46","T_PAMPA":"47.79","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":139,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.99e-16","BCUT2D_CHGLO":"-2.732208957","BCUT2D_LOGPHI":"-3.72e-16","BCUT2D_LOGPLOW":"-2.888510242","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.136171018","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.112428343","BertzCT":"5643.16084","CHCl3_3DPSA":"143.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.986111111","FractionCSP3":"0.807692308","H2O_3DPSA":"148.0","HELM":"PEPTIDE5809{[ac-].P.[meL].T.[meL].[meL].L.A.[dL].[dP]}$PEPTIDE5809,PEPTIDE5809,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5809{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5809,PEPTIDE5809,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5809","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.3.3.1.1.2","PAMPA":"-7.69","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.69","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"99.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5809","TPSA":"244.25","T_PAMPA":"0.0","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":140,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"161.0","HELM":"PEPTIDE5810{[ac-].P.[meL].T.[meL].[meL].L.[meA].[dL].[dP]}$PEPTIDE5810,PEPTIDE5810,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5810{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5810,PEPTIDE5810,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5810","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.3.3.1.3.2","PAMPA":"-5.68","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.96","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5810","TPSA":"235.46","T_PAMPA":"29.08","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":141,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"159.0","HELM":"PEPTIDE5811{[ac-].P.[meL].T.[meL].[meL].L.[Me_dA].[dL].[dP]}$PEPTIDE5811,PEPTIDE5811,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5811{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5811,PEPTIDE5811,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5811","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.3.3.1.4.2","PAMPA":"-5.89","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.45","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5811","TPSA":"235.46","T_PAMPA":"19.08","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":142,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"162.0","HELM":"PEPTIDE5812{[ac-].P.[meL].T.[meL].[meL].[dL].[meA].[dL].[dP]}$PEPTIDE5812,PEPTIDE5812,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5812{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5812,PEPTIDE5812,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5812","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.3.3.2.3.2","PAMPA":"-5.96","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5812","TPSA":"235.46","T_PAMPA":"16.7","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":143,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"158.0","HELM":"PEPTIDE5813{[ac-].P.[meL].T.[meL].[meL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE5813,PEPTIDE5813,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5813{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5813,PEPTIDE5813,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5813","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.3.3.2.4.2","PAMPA":"-6.04","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.04","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.12","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5813","TPSA":"235.46","T_PAMPA":"14.08","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":144,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"144.0","HELM":"PEPTIDE5814{[ac-].P.[meL].T.[meL].[meL].[meL].[Me_dA].[dL].[dP]}$PEPTIDE5814,PEPTIDE5814,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5814{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5814,PEPTIDE5814,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5814","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_10.3.3.3.4.2","PAMPA":"-6.25","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"62.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5814","TPSA":"226.67","T_PAMPA":"8.91","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":145,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"142.0","HELM":"PEPTIDE5815{[ac-].P.[meL].T.[meL].[meL].[Me_dL].[meA].[dL].[dP]}$PEPTIDE5815,PEPTIDE5815,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5815{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5815,PEPTIDE5815,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5815","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_10.3.3.4.3.2","PAMPA":"-5.51","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.55","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5815","TPSA":"226.67","T_PAMPA":"39.86","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":146,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"159.0","HELM":"PEPTIDE5816{[ac-].P.[meL].T.[meL].[meL].[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE5816,PEPTIDE5816,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5816{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5816,PEPTIDE5816,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5816","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_10.3.3.4.4.2","PAMPA":"-5.56","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.56","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"50.43","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5816","TPSA":"226.67","T_PAMPA":"36.54","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":147,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.99e-16","BCUT2D_CHGLO":"-2.732208957","BCUT2D_LOGPHI":"-3.72e-16","BCUT2D_LOGPLOW":"-2.888510242","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.136171018","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.112428343","BertzCT":"5643.16084","CHCl3_3DPSA":"179.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.986111111","FractionCSP3":"0.807692308","H2O_3DPSA":"178.0","HELM":"PEPTIDE5817{[ac-].P.[meL].T.[meL].[Me_dL].[dL].A.[dL].[dP]}$PEPTIDE5817,PEPTIDE5817,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5817{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5817,PEPTIDE5817,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5817","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.3.4.2.1.2","PAMPA":"-6.74","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.74","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"94.91","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5817","TPSA":"244.25","T_PAMPA":"2.94","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":148,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"156.0","HELM":"PEPTIDE5818{[ac-].P.[meL].T.[meL].[Me_dL].[dL].[meA].[dL].[dP]}$PEPTIDE5818,PEPTIDE5818,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5818{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5818,PEPTIDE5818,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5818","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.3.4.2.3.2","PAMPA":"-6.64","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"89.28","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5818","TPSA":"235.46","T_PAMPA":"3.73","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":149,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"146.0","HELM":"PEPTIDE5819{[ac-].P.[meL].T.[meL].[Me_dL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE5819,PEPTIDE5819,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5819{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5819,PEPTIDE5819,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5819","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.3.4.2.4.2","PAMPA":"-6.54","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5819","TPSA":"235.46","T_PAMPA":"4.68","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":150,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.76e-16","BCUT2D_CHGLO":"-2.738521589","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.884997934","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136337914","BCUT2D_MWHI":"2.4e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.184121476","BertzCT":"5755.362918","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.328767123","FpDensityMorgan3":"1.890410959","FractionCSP3":"0.811320755","H2O_3DPSA":"151.0","HELM":"PEPTIDE5820{[ac-].P.[meL].T.[meL].[Me_dL].[meL].A.[dL].[dP]}$PEPTIDE5820,PEPTIDE5820,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5820{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5820,PEPTIDE5820,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5820","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.3.4.3.1.2","PAMPA":"-5.34","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.55","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5820","TPSA":"235.46","T_PAMPA":"52.9","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":151,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"153.0","HELM":"PEPTIDE5821{[ac-].P.[meL].T.[meL].[Me_dL].[meL].[meA].[dL].[dP]}$PEPTIDE5821,PEPTIDE5821,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5821{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5821,PEPTIDE5821,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5821","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_10.3.4.3.3.2","PAMPA":"-5.68","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.06","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5821","TPSA":"226.67","T_PAMPA":"28.98","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":152,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"124.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"124.0","HELM":"PEPTIDE5822{[ac-].P.[meL].T.[meL].[Me_dL].[meL].[Me_dA].[dL].[dP]}$PEPTIDE5822,PEPTIDE5822,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5822{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5822,PEPTIDE5822,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5822","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_10.3.4.3.4.2","PAMPA":"-5.36","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"46.18","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5822","TPSA":"226.67","T_PAMPA":"50.96","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":153,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"143.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"142.0","HELM":"PEPTIDE5823{[ac-].P.[meL].T.[meL].[Me_dL].[Me_dL].[meA].[dL].[dP]}$PEPTIDE5823,PEPTIDE5823,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5823{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5823,PEPTIDE5823,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5823","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_10.3.4.4.3.2","PAMPA":"-5.84","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.84","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.55","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5823","TPSA":"226.67","T_PAMPA":"21.33","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":154,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"182.0","HELM":"PEPTIDE5824{[ac-].P.[meL].T.[Me_dL].L.L.[meA].[dL].[dP]}$PEPTIDE5824,PEPTIDE5824,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5824{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5824,PEPTIDE5824,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5824","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.4.1.1.3.2","PAMPA":"-6.11","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"94.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'L', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5824","TPSA":"244.25","T_PAMPA":"12.13","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":155,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"170.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"154.0","HELM":"PEPTIDE5825{[ac-].P.[meL].T.[Me_dL].L.[meL].[meA].[dL].[dP]}$PEPTIDE5825,PEPTIDE5825,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5825{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5825,PEPTIDE5825,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5825","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.4.1.3.3.2","PAMPA":"-6.24","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"95.36","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'L', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5825","TPSA":"235.46","T_PAMPA":"9.11","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":156,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"156.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"156.0","HELM":"PEPTIDE5826{[ac-].P.[meL].T.[Me_dL].L.[meL].[Me_dA].[dL].[dP]}$PEPTIDE5826,PEPTIDE5826,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5826{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5826,PEPTIDE5826,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5826","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.4.1.3.4.2","PAMPA":"-5.75","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.75","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"71.84","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'L', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5826","TPSA":"235.46","T_PAMPA":"25.57","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":157,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"142.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"147.0","HELM":"PEPTIDE5827{[ac-].P.[meL].T.[Me_dL].L.[Me_dL].[meA].[dL].[dP]}$PEPTIDE5827,PEPTIDE5827,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5827{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5827,PEPTIDE5827,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5827","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.4.1.4.3.2","PAMPA":"-6.04","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.04","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'L', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5827","TPSA":"235.46","T_PAMPA":"13.85","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":158,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"177.0","HELM":"PEPTIDE5828{[ac-].P.[meL].T.[Me_dL].L.[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE5828,PEPTIDE5828,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5828{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5828,PEPTIDE5828,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5828","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.4.1.4.4.2","PAMPA":"-5.9","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.9","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.14","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'L', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5828","TPSA":"235.46","T_PAMPA":"18.73","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":159,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"179.0","HELM":"PEPTIDE5829{[ac-].P.[meL].T.[Me_dL].[dL].L.[meA].[dL].[dP]}$PEPTIDE5829,PEPTIDE5829,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5829{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5829,PEPTIDE5829,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5829","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.4.2.1.3.2","PAMPA":"-6.62","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.44","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5829","TPSA":"244.25","T_PAMPA":"3.86","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":160,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"186.0","HELM":"PEPTIDE5830{[ac-].P.[meL].T.[Me_dL].[dL].[dL].[dA].[dL].[dP]}$PEPTIDE5830,PEPTIDE5830,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5830{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5830,PEPTIDE5830,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5830","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_10.4.2.2.2.2","PAMPA":"-7.52","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"103.5","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5830","TPSA":"253.04","T_PAMPA":"0.0","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":161,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5831,PEPTIDE5831,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5831","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.4.2.3.3.2","PAMPA":"-5.78","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.78","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.79","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5831","TPSA":"235.46","T_PAMPA":"23.85","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":162,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"149.0","HELM":"PEPTIDE5832{[ac-].P.[meL].T.[Me_dL].[dL].[meL].[Me_dA].[dL].[dP]}$PEPTIDE5832,PEPTIDE5832,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5832{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5832,PEPTIDE5832,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5832","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.4.2.3.4.2","PAMPA":"-5.82","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.97","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5832","TPSA":"235.46","T_PAMPA":"22.21","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":163,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"192.0","HELM":"PEPTIDE5833{[ac-].P.[meL].T.[Me_dL].[dL].[Me_dL].A.[dL].[dP]}$PEPTIDE5833,PEPTIDE5833,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5833{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5833,PEPTIDE5833,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5833","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.4.2.4.1.2","PAMPA":"-6.75","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.75","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"92.1","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'Me_dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5833","TPSA":"244.25","T_PAMPA":"2.88","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":164,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"171.0","HELM":"PEPTIDE5834{[ac-].P.[meL].T.[Me_dL].[dL].[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE5834,PEPTIDE5834,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5834{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5834,PEPTIDE5834,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5834","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.4.2.4.4.2","PAMPA":"-6.04","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.04","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.97","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5834","TPSA":"235.46","T_PAMPA":"14.1","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":165,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.99e-16","BCUT2D_CHGLO":"-2.732208957","BCUT2D_LOGPHI":"-3.72e-16","BCUT2D_LOGPLOW":"-2.888510242","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.136171018","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.112428343","BertzCT":"5643.16084","CHCl3_3DPSA":"173.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.986111111","FractionCSP3":"0.807692308","H2O_3DPSA":"171.0","HELM":"PEPTIDE5835{[ac-].P.[meL].T.[Me_dL].[meL].L.A.[dL].[dP]}$PEPTIDE5835,PEPTIDE5835,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5835{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5835,PEPTIDE5835,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5835","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.4.3.1.1.2","PAMPA":"-5.99","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.99","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5835","TPSA":"244.25","T_PAMPA":"15.63","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":166,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"154.0","HELM":"PEPTIDE5836{[ac-].P.[meL].T.[Me_dL].[meL].L.[meA].[dL].[dP]}$PEPTIDE5836,PEPTIDE5836,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5836{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5836,PEPTIDE5836,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5836","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"-4.58","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.4.3.1.3.2","PAMPA":"-5.06","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"48.88","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5836","TPSA":"235.46","T_PAMPA":"76.25","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":167,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"173.0","HELM":"PEPTIDE5837{[ac-].P.[meL].T.[Me_dL].[meL].L.[Me_dA].[dL].[dP]}$PEPTIDE5837,PEPTIDE5837,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5837{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5837,PEPTIDE5837,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5837","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.4.3.1.4.2","PAMPA":"-5.98","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.98","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.1","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5837","TPSA":"235.46","T_PAMPA":"15.85","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":168,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.99e-16","BCUT2D_CHGLO":"-2.732208957","BCUT2D_LOGPHI":"-3.72e-16","BCUT2D_LOGPLOW":"-2.888510242","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.136171018","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.112428343","BertzCT":"5643.16084","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.986111111","FractionCSP3":"0.807692308","H2O_3DPSA":"173.0","HELM":"PEPTIDE5838{[ac-].P.[meL].T.[Me_dL].[meL].[dL].A.[dL].[dP]}$PEPTIDE5838,PEPTIDE5838,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5838{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5838,PEPTIDE5838,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5838","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_10.4.3.2.1.2","PAMPA":"-6.4","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.07","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5838","TPSA":"244.25","T_PAMPA":"6.3","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":169,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"160.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"162.0","HELM":"PEPTIDE5839{[ac-].P.[meL].T.[Me_dL].[meL].[Me_dL].[meA].[dL].[dP]}$PEPTIDE5839,PEPTIDE5839,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5839{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5839,PEPTIDE5839,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5839","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_10.4.3.4.3.2","PAMPA":"-5.4","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.15","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5839","TPSA":"226.67","T_PAMPA":"48.13","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":170,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"154.0","HELM":"PEPTIDE5840{[ac-].P.[meL].T.[Me_dL].[Me_dL].L.[meA].[dL].[dP]}$PEPTIDE5840,PEPTIDE5840,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5840{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5840,PEPTIDE5840,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5840","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.4.4.1.3.2","PAMPA":"-5.24","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"22.81","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'Me_dL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5840","TPSA":"235.46","T_PAMPA":"60.95","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":171,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"170.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"169.0","HELM":"PEPTIDE5841{[ac-].P.[meL].T.[Me_dL].[Me_dL].[dL].[meA].[dL].[dP]}$PEPTIDE5841,PEPTIDE5841,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5841{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5841,PEPTIDE5841,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5841","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.4.4.2.3.2","PAMPA":"-5.84","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.84","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"67.25","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'Me_dL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5841","TPSA":"235.46","T_PAMPA":"21.3","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":172,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"176.0","HELM":"PEPTIDE5842{[ac-].P.[meL].T.[Me_dL].[Me_dL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE5842,PEPTIDE5842,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5842{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5842,PEPTIDE5842,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5842","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_10.4.4.2.4.2","PAMPA":"-6.25","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'Me_dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5842","TPSA":"235.46","T_PAMPA":"8.82","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":173,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"134.0","HELM":"PEPTIDE5843{[ac-].P.[meL].T.[Me_dL].[Me_dL].[meL].[Me_dA].[dL].[dP]}$PEPTIDE5843,PEPTIDE5843,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5843{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5843,PEPTIDE5843,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5843","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_10.4.4.3.4.2","PAMPA":"-5.93","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"30.55","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'Me_dL', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5843","TPSA":"226.67","T_PAMPA":"17.6","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":174,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"187.0","HELM":"PEPTIDE5844{[ac-].[dP].[meL].T.L.L.L.A.[dL].P}$PEPTIDE5844,PEPTIDE5844,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5844{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5844,PEPTIDE5844,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5844","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_11.1.1.1.1.2","PAMPA":"-6.86","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"103.37","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'L', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5844","TPSA":"261.83","T_PAMPA":"2.24","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":175,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"176.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"175.0","HELM":"PEPTIDE5845{[ac-].[dP].[meL].T.L.L.L.[meA].[dL].P}$PEPTIDE5845,PEPTIDE5845,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5845{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5845,PEPTIDE5845,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5845","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_11.1.1.1.3.2","PAMPA":"-6.43","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"95.94","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'L', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5845","TPSA":"253.04","T_PAMPA":"5.89","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":176,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"178.0","HELM":"PEPTIDE5846{[ac-].[dP].[meL].T.L.L.[dL].[Me_dA].[dL].P}$PEPTIDE5846,PEPTIDE5846,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5846{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5846,PEPTIDE5846,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5846","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_11.1.1.2.4.2","PAMPA":"-6.59","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"90.51","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5846","TPSA":"253.04","T_PAMPA":"4.14","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":177,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5847,PEPTIDE5847,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5847","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_11.1.1.3.1.2","PAMPA":"-6.29","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"95.6","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5847","TPSA":"253.04","T_PAMPA":"8.03","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":178,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5848,PEPTIDE5848,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5848","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.1.1.3.3.2","PAMPA":"-6.54","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"108.98","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5848","TPSA":"244.25","T_PAMPA":"4.61","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":179,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5849,PEPTIDE5849,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5849","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.1.1.3.4.2","PAMPA":"-6.18","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE5850,PEPTIDE5850,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5850","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_11.1.1.4.1.2","PAMPA":"-6.48","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.48","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"99.38","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5851,PEPTIDE5851,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5851","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_11.1.2.2.1.2","PAMPA":"-6.73","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.73","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"103.68","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a 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href=\"/monomers/P/\">P</a>}$PEPTIDE5854,PEPTIDE5854,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5854","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.1.2.3.3.2","PAMPA":"-6.24","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.92","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5855,PEPTIDE5855,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5855","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.1.2.4.3.2","PAMPA":"-5.89","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.47","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5855","TPSA":"244.25","T_PAMPA":"19.09","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":186,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"185.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"181.0","HELM":"PEPTIDE5856{[ac-].[dP].[meL].T.L.[meL].L.[meA].[dL].P}$PEPTIDE5856,PEPTIDE5856,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5856{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5856,PEPTIDE5856,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5856","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.1.3.1.3.2","PAMPA":"-6.0","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.91","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'meL', 'L', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5856","TPSA":"244.25","T_PAMPA":"15.24","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":187,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5857,PEPTIDE5857,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5857","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.1.3.4.1.2","PAMPA":"-6.6","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"97.43","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5859,PEPTIDE5859,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5859","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.1.4.2.4.2","PAMPA":"-6.05","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"83.56","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5859","TPSA":"244.25","T_PAMPA":"13.72","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":190,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"135.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"128.0","HELM":"PEPTIDE5860{[ac-].[dP].[meL].T.L.[Me_dL].[meL].[meA].[dL].P}$PEPTIDE5860,PEPTIDE5860,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5860{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5860,PEPTIDE5860,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5860","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.1.4.3.3.2","PAMPA":"-5.62","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.65","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'Me_dL', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5860","TPSA":"235.46","T_PAMPA":"32.94","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":191,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5861,PEPTIDE5861,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5861","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.1.4.4.4.2","PAMPA":"-5.59","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.1","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'Me_dL', 'Me_dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 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20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5862","TPSA":"253.04","T_PAMPA":"11.01","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":193,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5863,PEPTIDE5863,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5863","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_11.2.1.2.3.2","PAMPA":"-6.28","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.5","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5864","TPSA":"253.04","T_PAMPA":"12.01","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":195,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5865,PEPTIDE5865,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5865","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_11.2.1.4.1.2","PAMPA":"-5.76","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.76","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.73","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE5866,PEPTIDE5866,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5866","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.2.1.4.3.2","PAMPA":"-5.37","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.37","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"41.23","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5867,PEPTIDE5867,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5867","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_11.2.2.1.1.2","PAMPA":"-6.85","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"106.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5873,PEPTIDE5873,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5873","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_11.2.2.3.1.2","PAMPA":"-6.06","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.97","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5874,PEPTIDE5874,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5874","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.2.2.3.3.2","PAMPA":"-5.95","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.95","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"17.2","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5875,PEPTIDE5875,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5875","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.2.2.3.4.2","PAMPA":"-5.64","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.38","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE5876,PEPTIDE5876,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5876","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_11.2.2.4.1.2","PAMPA":"-5.87","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.87","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"41.55","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5877,PEPTIDE5877,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5877","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_11.2.2.4.2.2","PAMPA":"-5.78","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.78","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.22","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5879,PEPTIDE5879,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5879","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_11.2.3.1.1.2","PAMPA":"-6.12","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.05","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5879","TPSA":"253.04","T_PAMPA":"11.68","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":210,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5880,PEPTIDE5880,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5880","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.2.3.1.3.2","PAMPA":"-5.43","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.87","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'meL', 'L', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5880","TPSA":"244.25","T_PAMPA":"46.17","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":211,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5881,PEPTIDE5881,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5881","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.2.3.1.4.2","PAMPA":"-5.58","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"45.12","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'meL', 'L', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5881","TPSA":"244.25","T_PAMPA":"34.9","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":212,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5882,PEPTIDE5882,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5882","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.2.3.3.1.2","PAMPA":"-5.46","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.22","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5882","TPSA":"244.25","T_PAMPA":"43.84","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":213,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5883,PEPTIDE5883,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5883","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.2.3.3.3.2","PAMPA":"-5.4","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"41.22","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5883","TPSA":"235.46","T_PAMPA":"48.09","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":214,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"136.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"132.0","HELM":"PEPTIDE5884{[ac-].[dP].[meL].T.[dL].[meL].[meL].[Me_dA].[dL].P}$PEPTIDE5884,PEPTIDE5884,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5884{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5884,PEPTIDE5884,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5884","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.2.3.3.4.2","PAMPA":"-5.53","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"18.52","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'meL', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5884","TPSA":"235.46","T_PAMPA":"38.45","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":215,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5885,PEPTIDE5885,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5885","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.2.3.4.1.2","PAMPA":"-5.4","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"50.02","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'meL', 'Me_dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5886,PEPTIDE5886,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5886","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.2.3.4.3.2","PAMPA":"-5.46","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"27.9","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5886","TPSA":"235.46","T_PAMPA":"43.73","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":217,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5887,PEPTIDE5887,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5887","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.2.3.4.4.2","PAMPA":"-5.41","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.73","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE5888,PEPTIDE5888,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5888","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.2.4.1.3.2","PAMPA":"-5.2","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"41.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'L', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5888","TPSA":"244.25","T_PAMPA":"64.31","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":219,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5889,PEPTIDE5889,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5889","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_11.2.4.2.1.2","PAMPA":"-5.69","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.69","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"60.38","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5891,PEPTIDE5891,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5891","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.2.4.2.3.2","PAMPA":"-5.48","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.48","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"14.91","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5892,PEPTIDE5892,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5892","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.2.4.2.4.2","PAMPA":"-5.47","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5892","TPSA":"244.25","T_PAMPA":"43.12","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":223,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5893,PEPTIDE5893,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5893","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.2.4.3.3.2","PAMPA":"-5.42","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.42","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"21.03","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"179.0","HELM":"PEPTIDE5894{[ac-].[dP].[meL].T.[dL].[Me_dL].[Me_dL].A.[dL].P}$PEPTIDE5894,PEPTIDE5894,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5894{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5894,PEPTIDE5894,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5894","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.2.4.4.1.2","PAMPA":"-5.56","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.56","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.32","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'Me_dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5894","TPSA":"244.25","T_PAMPA":"36.54","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":225,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5895,PEPTIDE5895,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5895","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.2.4.4.2.2","PAMPA":"-5.67","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"24.65","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'Me_dL', 'dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5896,PEPTIDE5896,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5896","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_11.3.1.1.1.2","PAMPA":"-7.4","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"108.23","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'L', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5896","TPSA":"253.04","T_PAMPA":"1.0","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":227,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5897,PEPTIDE5897,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5897","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_11.3.1.2.2.2","PAMPA":"-6.75","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.75","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"103.33","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'dL', 'dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5898,PEPTIDE5898,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5898","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.3.1.2.4.2","PAMPA":"-6.88","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.88","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.65","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5899,PEPTIDE5899,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5899","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.3.1.3.3.2","PAMPA":"-6.92","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"104.5","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5899","TPSA":"235.46","T_PAMPA":"1.97","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":230,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"181.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"183.0","HELM":"PEPTIDE5900{[ac-].[dP].[meL].T.[meL].L.[meL].[Me_dA].[dL].P}$PEPTIDE5900,PEPTIDE5900,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5900{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5900,PEPTIDE5900,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5900","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.3.1.3.4.2","PAMPA":"-6.15","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.13","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5900","TPSA":"235.46","T_PAMPA":"10.93","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":231,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5901,PEPTIDE5901,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5901","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.3.1.4.3.2","PAMPA":"-6.11","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.95","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5902,PEPTIDE5902,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5902","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.3.2.3.3.2","PAMPA":"-5.71","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.71","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.73","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'dL', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5902","TPSA":"235.46","T_PAMPA":"27.68","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":233,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5903,PEPTIDE5903,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5903","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.3.2.3.4.2","PAMPA":"-6.05","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.61","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'dL', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5903","TPSA":"235.46","T_PAMPA":"13.53","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":234,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"160.0","HELM":"PEPTIDE5904{[ac-].[dP].[meL].T.[meL].[dL].[Me_dL].[meA].[dL].P}$PEPTIDE5904,PEPTIDE5904,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5904{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5904,PEPTIDE5904,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5904","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.3.2.4.3.2","PAMPA":"-5.36","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"56.15","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'dL', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5904","TPSA":"235.46","T_PAMPA":"51.55","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":235,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.99e-16","BCUT2D_CHGLO":"-2.732208957","BCUT2D_LOGPHI":"-3.72e-16","BCUT2D_LOGPLOW":"-2.888510242","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.136171018","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.112428343","BertzCT":"5643.16084","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.986111111","FractionCSP3":"0.807692308","H2O_3DPSA":"176.0","HELM":"PEPTIDE5905{[ac-].[dP].[meL].T.[meL].[meL].L.A.[dL].P}$PEPTIDE5905,PEPTIDE5905,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5905{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5905,PEPTIDE5905,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5905","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.3.3.1.1.2","PAMPA":"-7.37","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.37","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"107.23","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'meL', 'L', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5905","TPSA":"244.25","T_PAMPA":"1.0","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":236,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5906,PEPTIDE5906,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5906","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_11.3.3.4.3.2","PAMPA":"-6.31","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.97","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'meL', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5906","TPSA":"226.67","T_PAMPA":"8.0","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":237,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5907,PEPTIDE5907,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5907","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_11.3.3.4.4.2","PAMPA":"-5.84","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.84","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.45","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5907","TPSA":"226.67","T_PAMPA":"21.31","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":238,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5908,PEPTIDE5908,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5908","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.3.4.1.4.2","PAMPA":"-5.56","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.56","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.69","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5908","TPSA":"235.46","T_PAMPA":"36.18","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":239,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5909,PEPTIDE5909,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5909","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.3.4.2.4.2","PAMPA":"-5.99","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.99","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5909","TPSA":"235.46","T_PAMPA":"15.56","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":240,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5910,PEPTIDE5910,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5910","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_11.3.4.3.3.2","PAMPA":"-5.29","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"33.97","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5910","TPSA":"226.67","T_PAMPA":"56.89","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":241,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5911,PEPTIDE5911,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5911","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_11.3.4.3.4.2","PAMPA":"-5.46","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5911","TPSA":"226.67","T_PAMPA":"43.19","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":242,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"124.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"119.0","HELM":"PEPTIDE5912{[ac-].[dP].[meL].T.[meL].[Me_dL].[Me_dL].[meA].[dL].P}$PEPTIDE5912,PEPTIDE5912,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5912{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5912,PEPTIDE5912,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5912","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_11.3.4.4.3.2","PAMPA":"-5.3","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"48.95","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5912","TPSA":"226.67","T_PAMPA":"56.28","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":243,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5913,PEPTIDE5913,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5913","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_11.3.4.4.4.2","PAMPA":"-5.31","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.48","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'Me_dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5913","TPSA":"226.67","T_PAMPA":"55.74","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":244,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"183.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"181.0","HELM":"PEPTIDE5914{[ac-].[dP].[meL].T.[Me_dL].L.[dL].[Me_dA].[dL].P}$PEPTIDE5914,PEPTIDE5914,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5914{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5914,PEPTIDE5914,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5914","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.4.1.2.4.2","PAMPA":"-5.9","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.9","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.69","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'L', 'dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5914","TPSA":"244.25","T_PAMPA":"18.74","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":245,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5915,PEPTIDE5915,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5915","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.4.1.3.3.2","PAMPA":"-6.17","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"91.64","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'L', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/P/\">P</a>}$PEPTIDE5916,PEPTIDE5916,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5916","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_11.4.2.2.3.2","PAMPA":"-5.68","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.93","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5916","TPSA":"244.25","T_PAMPA":"29.11","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":247,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5917,PEPTIDE5917,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5917","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.4.2.4.4.2","PAMPA":"-5.71","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.71","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"64.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'Me_dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5917","TPSA":"235.46","T_PAMPA":"27.56","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":248,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"146.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"146.0","HELM":"PEPTIDE5918{[ac-].[dP].[meL].T.[Me_dL].[meL].L.[Me_dA].[dL].P}$PEPTIDE5918,PEPTIDE5918,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5918{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5918,PEPTIDE5918,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5918","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.4.3.1.4.2","PAMPA":"-6.04","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.04","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.97","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'L', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5918","TPSA":"235.46","T_PAMPA":"13.85","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":249,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.76e-16","BCUT2D_CHGLO":"-2.738521589","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.884997934","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136337914","BCUT2D_MWHI":"2.4e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.184121476","BertzCT":"5755.362918","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.328767123","FpDensityMorgan3":"1.890410959","FractionCSP3":"0.811320755","H2O_3DPSA":"149.0","HELM":"PEPTIDE5919{[ac-].[dP].[meL].T.[Me_dL].[meL].[meL].A.[dL].P}$PEPTIDE5919,PEPTIDE5919,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5919{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5919,PEPTIDE5919,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5919","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.4.3.3.1.2","PAMPA":"-5.13","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"31.57","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5919","TPSA":"235.46","T_PAMPA":"70.37","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":250,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"137.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"134.0","HELM":"PEPTIDE5920{[ac-].[dP].[meL].T.[Me_dL].[meL].[meL].[Me_dA].[dL].P}$PEPTIDE5920,PEPTIDE5920,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5920{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5920,PEPTIDE5920,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5920","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_11.4.3.3.4.2","PAMPA":"-5.36","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"38.02","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5920","TPSA":"226.67","T_PAMPA":"51.53","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":251,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5921,PEPTIDE5921,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5921","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.4.3.4.1.2","PAMPA":"-5.17","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"37.01","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'Me_dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5921","TPSA":"235.46","T_PAMPA":"67.45","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":252,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"142.0","HELM":"PEPTIDE5922{[ac-].[dP].[meL].T.[Me_dL].[meL].[Me_dL].[meA].[dL].P}$PEPTIDE5922,PEPTIDE5922,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5922{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5922,PEPTIDE5922,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5922","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_11.4.3.4.3.2","PAMPA":"-5.35","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"21.17","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5922","TPSA":"226.67","T_PAMPA":"51.73","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":253,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5923,PEPTIDE5923,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5923","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_11.4.3.4.4.2","PAMPA":"-5.28","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.34","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'Me_dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5923","TPSA":"226.67","T_PAMPA":"57.5","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":254,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"165.0","HELM":"PEPTIDE5924{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].L.[Me_dA].[dL].P}$PEPTIDE5924,PEPTIDE5924,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5924{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5924,PEPTIDE5924,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5924","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.4.4.1.4.2","PAMPA":"-5.33","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.78","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'L', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5924","TPSA":"235.46","T_PAMPA":"54.09","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":255,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"148.0","HELM":"PEPTIDE5925{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].[dL].[meA].[dL].P}$PEPTIDE5925,PEPTIDE5925,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5925{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5925,PEPTIDE5925,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5925","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.4.4.2.3.2","PAMPA":"-5.42","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.42","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"18.89","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5925","TPSA":"235.46","T_PAMPA":"46.54","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":256,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"181.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"171.0","HELM":"PEPTIDE5926{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].[dL].[Me_dA].[dL].P}$PEPTIDE5926,PEPTIDE5926,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5926{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5926,PEPTIDE5926,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5926","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_11.4.4.2.4.2","PAMPA":"-5.4","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.93","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5926","TPSA":"235.46","T_PAMPA":"48.28","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":257,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5927,PEPTIDE5927,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5927","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_11.4.4.3.3.2","PAMPA":"-5.23","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.23","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"35.56","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5927","TPSA":"226.67","T_PAMPA":"61.86","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":258,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"150.0","HELM":"PEPTIDE5928{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].[meL].[Me_dA].[dL].P}$PEPTIDE5928,PEPTIDE5928,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5928{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5928,PEPTIDE5928,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5928","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_11.4.4.3.4.2","PAMPA":"-5.2","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"33.83","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5928","TPSA":"226.67","T_PAMPA":"64.73","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":259,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"210.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"216.0","HELM":"PEPTIDE5929{[ac-].[dP].[meL].T.L.L.L.A.[dL].[dP]}$PEPTIDE5929,PEPTIDE5929,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5929{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5929,PEPTIDE5929,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5929","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_12.1.1.1.1.2","PAMPA":"-7.68","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"83.68","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5929","TPSA":"261.83","T_PAMPA":"0.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":260,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"199.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"196.0","HELM":"PEPTIDE5930{[ac-].[dP].[meL].T.L.L.L.[meA].[dL].[dP]}$PEPTIDE5930,PEPTIDE5930,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5930{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5930,PEPTIDE5930,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5930","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_12.1.1.1.3.2","PAMPA":"-5.93","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"71.73","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5930","TPSA":"253.04","T_PAMPA":"17.43","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":261,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"195.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"197.0","HELM":"PEPTIDE5931{[ac-].[dP].[meL].T.L.L.[dL].[dA].[dL].[dP]}$PEPTIDE5931,PEPTIDE5931,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5931{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5931,PEPTIDE5931,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5931","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_12.1.1.2.2.2","PAMPA":"-6.52","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"74.57","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5931","TPSA":"261.83","T_PAMPA":"5.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":262,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"206.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"198.0","HELM":"PEPTIDE5932{[ac-].[dP].[meL].T.L.L.[dL].[Me_dA].[dL].[dP]}$PEPTIDE5932,PEPTIDE5932,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5932{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5932,PEPTIDE5932,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5932","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_12.1.1.2.4.2","PAMPA":"-6.42","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.42","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5932","TPSA":"253.04","T_PAMPA":"6.14","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":263,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"174.0","HELM":"PEPTIDE5933{[ac-].[dP].[meL].T.L.L.[meL].[meA].[dL].[dP]}$PEPTIDE5933,PEPTIDE5933,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5933{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5933,PEPTIDE5933,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5933","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.1.1.3.3.2","PAMPA":"-5.73","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.73","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5933","TPSA":"244.25","T_PAMPA":"26.23","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":264,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"205.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"201.0","HELM":"PEPTIDE5934{[ac-].[dP].[meL].T.L.L.[Me_dL].A.[dL].[dP]}$PEPTIDE5934,PEPTIDE5934,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5934{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5934,PEPTIDE5934,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5934","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_12.1.1.4.1.2","PAMPA":"-6.39","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.75","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'Me_dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5934","TPSA":"253.04","T_PAMPA":"7.0","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":265,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5935,PEPTIDE5935,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5935","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.1.2.3.3.2","PAMPA":"-5.95","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.95","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"64.53","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5935","TPSA":"244.25","T_PAMPA":"16.83","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":266,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"191.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"183.0","HELM":"PEPTIDE5936{[ac-].[dP].[meL].T.L.[meL].L.[Me_dA].[dL].[dP]}$PEPTIDE5936,PEPTIDE5936,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5936{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5936,PEPTIDE5936,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5936","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.1.3.1.4.2","PAMPA":"-5.16","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.16","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"34.83","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'meL', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5936","TPSA":"244.25","T_PAMPA":"68.35","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":267,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"152.0","HELM":"PEPTIDE5937{[ac-].[dP].[meL].T.L.[meL].[dL].[meA].[dL].[dP]}$PEPTIDE5937,PEPTIDE5937,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5937{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5937,PEPTIDE5937,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5937","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.1.3.2.3.2","PAMPA":"-5.26","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.26","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'meL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5937","TPSA":"244.25","T_PAMPA":"59.57","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":268,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"185.0","HELM":"PEPTIDE5938{[ac-].[dP].[meL].T.L.[Me_dL].L.[Me_dA].[dL].[dP]}$PEPTIDE5938,PEPTIDE5938,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5938{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5938,PEPTIDE5938,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5938","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.1.4.1.4.2","PAMPA":"-5.19","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"35.0","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'Me_dL', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5938","TPSA":"244.25","T_PAMPA":"65.27","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":269,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"157.0","HELM":"PEPTIDE5939{[ac-].[dP].[meL].T.L.[Me_dL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE5939,PEPTIDE5939,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5939{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5939,PEPTIDE5939,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5939","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.1.4.2.4.2","PAMPA":"-5.8","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.8","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"66.18","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'Me_dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5939","TPSA":"244.25","T_PAMPA":"23.0","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":270,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"192.0","HELM":"PEPTIDE5940{[ac-].[dP].[meL].T.[dL].L.L.A.[dL].[dP]}$PEPTIDE5940,PEPTIDE5940,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5940{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5940,PEPTIDE5940,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5940","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_12.2.1.1.1.2","PAMPA":"-5.51","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.71","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5940","TPSA":"261.83","T_PAMPA":"40.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":271,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"199.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"194.0","HELM":"PEPTIDE5941{[ac-].[dP].[meL].T.[dL].L.L.[Me_dA].[dL].[dP]}$PEPTIDE5941,PEPTIDE5941,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5941{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5941,PEPTIDE5941,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5941","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_12.2.1.1.4.2","PAMPA":"-5.47","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"45.2","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"210.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"207.0","HELM":"PEPTIDE5942{[ac-].[dP].[meL].T.[dL].L.[dL].[dA].[dL].[dP]}$PEPTIDE5942,PEPTIDE5942,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5942{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5942,PEPTIDE5942,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5942","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_12.2.1.2.2.2","PAMPA":"-6.65","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.65","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.35","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5942","TPSA":"261.83","T_PAMPA":"3.62","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":273,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5943,PEPTIDE5943,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5943","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_12.2.2.2.2.2","PAMPA":"-7.16","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.16","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.53","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5943","TPSA":"261.83","T_PAMPA":"1.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":274,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"175.0","HELM":"PEPTIDE5944{[ac-].[dP].[meL].T.[dL].[dL].[dL].[meA].[dL].[dP]}$PEPTIDE5944,PEPTIDE5944,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5944{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5944,PEPTIDE5944,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5944","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_12.2.2.2.3.2","PAMPA":"-5.95","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.95","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.19","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5944","TPSA":"253.04","T_PAMPA":"17.02","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":275,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5945,PEPTIDE5945,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5945","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_12.2.2.2.4.2","PAMPA":"-6.05","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.31","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5945","TPSA":"253.04","T_PAMPA":"13.55","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":276,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"178.0","HELM":"PEPTIDE5946{[ac-].[dP].[meL].T.[dL].[dL].[meL].[meA].[dL].[dP]}$PEPTIDE5946,PEPTIDE5946,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5946{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5946,PEPTIDE5946,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5946","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.2.2.3.3.2","PAMPA":"-5.42","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.42","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.39","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5946","TPSA":"244.25","T_PAMPA":"46.39","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":277,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"177.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"182.0","HELM":"PEPTIDE5947{[ac-].[dP].[meL].T.[dL].[dL].[Me_dL].[dA].[dL].[dP]}$PEPTIDE5947,PEPTIDE5947,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5947{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5947,PEPTIDE5947,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5947","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_12.2.2.4.2.2","PAMPA":"-6.0","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"43.97","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'Me_dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5947","TPSA":"253.04","T_PAMPA":"15.35","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":278,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"165.0","HELM":"PEPTIDE5948{[ac-].[dP].[meL].T.[dL].[dL].[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE5948,PEPTIDE5948,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5948{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5948,PEPTIDE5948,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5948","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.2.2.4.4.2","PAMPA":"-5.82","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"43.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5948","TPSA":"244.25","T_PAMPA":"21.9","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":279,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.724859375","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.895905973","BCUT2D_MRHI":"-1.89e-16","BCUT2D_MRLOW":"-1.136014557","BCUT2D_MWHI":"3.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.018031639","BertzCT":"5531.252351","CHCl3_3DPSA":"202.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"190.0","HELM":"PEPTIDE5949{[ac-].[dP].[meL].T.[dL].[meL].[dL].A.[dL].[dP]}$PEPTIDE5949,PEPTIDE5949,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5949{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5949,PEPTIDE5949,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5949","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_12.2.3.2.1.2","PAMPA":"-5.97","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.97","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.33","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'meL', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5949","TPSA":"253.04","T_PAMPA":"16.31","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":280,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"196.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"194.0","HELM":"PEPTIDE5950{[ac-].[dP].[meL].T.[dL].[Me_dL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE5950,PEPTIDE5950,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5950{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5950,PEPTIDE5950,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5950","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.2.4.2.4.2","PAMPA":"-5.77","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.77","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.26","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5950","TPSA":"244.25","T_PAMPA":"24.66","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":281,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5951,PEPTIDE5951,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5951","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_12.3.1.1.1.2","PAMPA":"-7.32","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"166.0","HELM":"PEPTIDE5952{[ac-].[dP].[meL].T.[meL].L.[meL].A.[dL].[dP]}$PEPTIDE5952,PEPTIDE5952,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5952{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5952,PEPTIDE5952,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5952","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.3.1.3.1.2","PAMPA":"-6.43","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.86","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'meL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5952","TPSA":"244.25","T_PAMPA":"6.0","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":283,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5953,PEPTIDE5953,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5953","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_12.3.1.3.3.2","PAMPA":"-5.52","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.17","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5953","TPSA":"235.46","T_PAMPA":"39.15","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":284,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"151.0","HELM":"PEPTIDE5954{[ac-].[dP].[meL].T.[meL].L.[meL].[Me_dA].[dL].[dP]}$PEPTIDE5954,PEPTIDE5954,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5954{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5954,PEPTIDE5954,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5954","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_12.3.1.3.4.2","PAMPA":"-5.33","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"27.28","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5954","TPSA":"235.46","T_PAMPA":"53.74","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":285,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"160.0","HELM":"PEPTIDE5955{[ac-].[dP].[meL].T.[meL].L.[Me_dL].A.[dL].[dP]}$PEPTIDE5955,PEPTIDE5955,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5955{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5955,PEPTIDE5955,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5955","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.3.1.4.1.2","PAMPA":"-6.34","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.02","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'Me_dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5956,PEPTIDE5956,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5956","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_12.3.2.1.1.2","PAMPA":"-6.09","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.53","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'dL', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5957,PEPTIDE5957,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5957","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.3.2.2.4.2","PAMPA":"-6.19","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5957","TPSA":"244.25","T_PAMPA":"10.04","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":288,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"158.0","HELM":"PEPTIDE5958{[ac-].[dP].[meL].T.[meL].[meL].L.[meA].[dL].[dP]}$PEPTIDE5958,PEPTIDE5958,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5958{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5958,PEPTIDE5958,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5958","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_12.3.3.1.3.2","PAMPA":"-5.21","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"50.04","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'meL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5958","TPSA":"235.46","T_PAMPA":"63.59","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":289,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"162.0","HELM":"PEPTIDE5959{[ac-].[dP].[meL].T.[meL].[meL].L.[Me_dA].[dL].[dP]}$PEPTIDE5959,PEPTIDE5959,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5959{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5959,PEPTIDE5959,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5959","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_12.3.3.1.4.2","PAMPA":"-5.34","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"50.34","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'meL', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5959","TPSA":"235.46","T_PAMPA":"52.83","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":290,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.76e-16","BCUT2D_CHGLO":"-2.738521589","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.884997934","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136337914","BCUT2D_MWHI":"2.4e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.184121476","BertzCT":"5755.362918","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.328767123","FpDensityMorgan3":"1.890410959","FractionCSP3":"0.811320755","H2O_3DPSA":"147.0","HELM":"PEPTIDE5960{[ac-].[dP].[meL].T.[meL].[Me_dL].[Me_dL].A.[dL].[dP]}$PEPTIDE5960,PEPTIDE5960,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5960{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5960,PEPTIDE5960,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5960","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_12.3.4.4.1.2","PAMPA":"-5.67","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.57","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'Me_dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5960","TPSA":"235.46","T_PAMPA":"29.9","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":291,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"141.0","HELM":"PEPTIDE5961{[ac-].[dP].[meL].T.[meL].[Me_dL].[Me_dL].[meA].[dL].[dP]}$PEPTIDE5961,PEPTIDE5961,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5961{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5961,PEPTIDE5961,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"5961","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_12.3.4.4.3.2","PAMPA":"-5.55","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.55","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"60.26","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5961","TPSA":"226.67","T_PAMPA":"37.16","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":292,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5962,PEPTIDE5962,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5962","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_12.4.1.2.1.2","PAMPA":"-6.31","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"66.66","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'L', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5962","TPSA":"253.04","T_PAMPA":"7.83","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":293,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5963,PEPTIDE5963,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5963","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_12.4.1.3.3.2","PAMPA":"-5.66","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"64.51","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'L', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5963","TPSA":"235.46","T_PAMPA":"30.06","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":294,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"199.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"200.0","HELM":"PEPTIDE5964{[ac-].[dP].[meL].T.[Me_dL].[dL].[dL].[dA].[dL].[dP]}$PEPTIDE5964,PEPTIDE5964,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5964{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5964,PEPTIDE5964,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5964","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_12.4.2.2.2.2","PAMPA":"-6.72","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5964","TPSA":"253.04","T_PAMPA":"3.0","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":295,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5965,PEPTIDE5965,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5965","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.4.2.2.3.2","PAMPA":"-6.02","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.02","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"66.33","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"154.0","HELM":"PEPTIDE5966{[ac-].[dP].[meL].T.[Me_dL].[dL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE5966,PEPTIDE5966,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5966{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5966,PEPTIDE5966,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5966","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.4.2.2.4.2","PAMPA":"-6.47","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.69","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5966","TPSA":"244.25","T_PAMPA":"5.41","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":297,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5967,PEPTIDE5967,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5967","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_12.4.2.3.3.2","PAMPA":"-5.18","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"33.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5967","TPSA":"235.46","T_PAMPA":"65.98","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":298,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"155.0","HELM":"PEPTIDE5968{[ac-].[dP].[meL].T.[Me_dL].[dL].[meL].[Me_dA].[dL].[dP]}$PEPTIDE5968,PEPTIDE5968,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5968{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5968,PEPTIDE5968,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5968","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_12.4.2.3.4.2","PAMPA":"-5.39","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"23.12","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5968","TPSA":"235.46","T_PAMPA":"48.81","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":299,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"198.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"190.0","HELM":"PEPTIDE5969{[ac-].[dP].[meL].T.[Me_dL].[dL].[Me_dL].[dA].[dL].[dP]}$PEPTIDE5969,PEPTIDE5969,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5969{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5969,PEPTIDE5969,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5969","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.4.2.4.2.2","PAMPA":"-5.79","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.79","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.76","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'Me_dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5969","TPSA":"244.25","T_PAMPA":"23.36","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":300,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"155.0","HELM":"PEPTIDE5970{[ac-].[dP].[meL].T.[Me_dL].[dL].[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE5970,PEPTIDE5970,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5970{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5970,PEPTIDE5970,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5970","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_12.4.2.4.4.2","PAMPA":"-5.46","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"48.49","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5970","TPSA":"235.46","T_PAMPA":"43.81","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":301,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"176.0","HELM":"PEPTIDE5971{[ac-].[dP].[meL].T.[Me_dL].[meL].L.[meA].[dL].[dP]}$PEPTIDE5971,PEPTIDE5971,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5971{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5971,PEPTIDE5971,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5971","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_12.4.3.1.3.2","PAMPA":"-5.09","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"35.75","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5971","TPSA":"235.46","T_PAMPA":"74.03","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":302,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"176.0","HELM":"PEPTIDE5972{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].L.[meA].[dL].[dP]}$PEPTIDE5972,PEPTIDE5972,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5972{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5972,PEPTIDE5972,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5972","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_12.4.4.1.3.2","PAMPA":"-5.13","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"22.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5972","TPSA":"235.46","T_PAMPA":"70.56","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":303,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5973,PEPTIDE5973,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5973","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_12.4.4.2.1.2","PAMPA":"-5.7","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"44.35","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5973","TPSA":"244.25","T_PAMPA":"28.14","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":304,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"151.0","HELM":"PEPTIDE5974{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].[dL].[meA].[dL].[dP]}$PEPTIDE5974,PEPTIDE5974,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5974{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5974,PEPTIDE5974,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5974","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_12.4.4.2.3.2","PAMPA":"-5.66","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"43.71","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5974","TPSA":"235.46","T_PAMPA":"30.28","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":305,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"160.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"156.0","HELM":"PEPTIDE5975{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE5975,PEPTIDE5975,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5975{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE5975,PEPTIDE5975,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5975","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_12.4.4.2.4.2","PAMPA":"-5.66","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.25","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5975","TPSA":"235.46","T_PAMPA":"30.25","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":306,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"216.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"214.0","HELM":"PEPTIDE5976{[ac-].P.[Me_dL].T.L.L.L.A.[dL].P}$PEPTIDE5976,PEPTIDE5976,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5976{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5976,PEPTIDE5976,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5976","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_13.1.1.1.1.2","PAMPA":"-6.49","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"99.95","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'L', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5976","TPSA":"261.83","T_PAMPA":"5.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":307,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"188.0","HELM":"PEPTIDE5977{[ac-].P.[Me_dL].T.L.L.L.[meA].[dL].P}$PEPTIDE5977,PEPTIDE5977,4:R3-10:R2$$$","HELM_URL":"PEPTIDE5977{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5977,PEPTIDE5977,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5977","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_13.1.1.1.3.2","PAMPA":"-6.21","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.37","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'L', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5977","TPSA":"253.04","T_PAMPA":"9.6","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":308,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5978,PEPTIDE5978,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5978","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.1.1.3.3.2","PAMPA":"-6.33","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"99.61","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5978","TPSA":"244.25","T_PAMPA":"7.35","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":309,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5979,PEPTIDE5979,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5979","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_13.1.1.4.1.2","PAMPA":"-6.27","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.27","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"101.61","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5982,PEPTIDE5982,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5982","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_13.1.2.2.2.2","PAMPA":"-6.6","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"101.47","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5983,PEPTIDE5983,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"5983","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_13.1.2.2.4.2","PAMPA":"-6.41","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"97.25","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5985,PEPTIDE5985,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5985","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.1.2.3.3.2","PAMPA":"-6.0","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.74","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5985","TPSA":"244.25","T_PAMPA":"15.25","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":316,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5986,PEPTIDE5986,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5986","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.1.3.1.3.2","PAMPA":"-5.93","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.56","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'meL', 'L', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5986","TPSA":"244.25","T_PAMPA":"17.77","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":317,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5987,PEPTIDE5987,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5987","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.1.3.1.4.2","PAMPA":"-5.77","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.77","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.58","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'meL', 'L', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5988,PEPTIDE5988,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5988","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.1.3.3.1.2","PAMPA":"-5.94","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.07","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'meL', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5988","TPSA":"244.25","T_PAMPA":"17.4","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":319,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5989,PEPTIDE5989,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5989","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_13.1.3.4.4.2","PAMPA":"-5.79","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.79","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.86","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5990","TPSA":"244.25","T_PAMPA":"9.69","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":321,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5991,PEPTIDE5991,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"5991","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_13.1.4.3.3.2","PAMPA":"-5.65","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.65","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"62.0","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5993,PEPTIDE5993,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"5993","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_13.2.1.2.1.2","PAMPA":"-6.81","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.81","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"95.21","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5994,PEPTIDE5994,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5994","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.2.1.3.3.2","PAMPA":"-5.46","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.89","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"5994","TPSA":"244.25","T_PAMPA":"43.24","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":325,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE5995,PEPTIDE5995,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"5995","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.2.1.4.4.2","PAMPA":"-5.47","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"38.03","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6000,PEPTIDE6000,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6000","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_13.2.2.2.4.2","PAMPA":"-6.52","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"83.68","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6001,PEPTIDE6001,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6001","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.2.2.3.3.2","PAMPA":"-5.86","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"10.94","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE6002,PEPTIDE6002,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6002","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_13.2.2.4.1.2","PAMPA":"-5.69","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.69","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"27.84","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6003,PEPTIDE6003,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6003","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.2.2.4.3.2","PAMPA":"-5.32","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"24.72","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6003","TPSA":"244.25","T_PAMPA":"54.62","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":334,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6004,PEPTIDE6004,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6004","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.2.2.4.4.2","PAMPA":"-6.44","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.02","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'dL', 'Me_dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6004","TPSA":"244.25","T_PAMPA":"5.79","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":335,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6005,PEPTIDE6005,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6005","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_13.2.3.1.1.2","PAMPA":"-5.71","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.71","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"67.45","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'L', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6005","TPSA":"253.04","T_PAMPA":"27.69","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":336,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"151.0","HELM":"PEPTIDE6006{[ac-].P.[Me_dL].T.[dL].[meL].L.[meA].[dL].P}$PEPTIDE6006,PEPTIDE6006,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6006{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6006,PEPTIDE6006,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6006","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.2.3.1.3.2","PAMPA":"-5.21","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"40.63","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'L', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6006","TPSA":"244.25","T_PAMPA":"64.16","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":337,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6007,PEPTIDE6007,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6007","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_13.2.3.2.1.2","PAMPA":"-6.15","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6008,PEPTIDE6008,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6008","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_13.2.3.4.4.2","PAMPA":"-5.3","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"33.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'Me_dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6008","TPSA":"235.46","T_PAMPA":"55.99","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":339,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6009,PEPTIDE6009,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6009","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_13.2.4.1.1.2","PAMPA":"-5.9","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.9","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.49","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Me_dL', 'L', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 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href=\"/monomers/P/\">P</a>}$PEPTIDE6010,PEPTIDE6010,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6010","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.2.4.2.3.2","PAMPA":"-5.09","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"26.13","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6011,PEPTIDE6011,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6011","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.2.4.2.4.2","PAMPA":"-5.28","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"67.85","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6012,PEPTIDE6012,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6012","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.2.4.3.1.2","PAMPA":"-5.94","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"62.92","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Me_dL', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6012","TPSA":"244.25","T_PAMPA":"17.14","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":343,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6013,PEPTIDE6013,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6013","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_13.3.1.1.1.2","PAMPA":"-6.72","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"104.79","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'L', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6014,PEPTIDE6014,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6014","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_13.3.1.2.1.2","PAMPA":"-6.12","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"106.92","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6015,PEPTIDE6015,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6015","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_13.3.1.3.3.2","PAMPA":"-6.59","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"97.85","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6015","TPSA":"235.46","T_PAMPA":"4.17","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":346,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"166.0","HELM":"PEPTIDE6016{[ac-].P.[Me_dL].T.[meL].L.[meL].[Me_dA].[dL].P}$PEPTIDE6016,PEPTIDE6016,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6016{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6016,PEPTIDE6016,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6016","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_13.3.1.3.4.2","PAMPA":"-5.71","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.71","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.97","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6016","TPSA":"235.46","T_PAMPA":"27.37","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":347,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6017,PEPTIDE6017,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6017","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_13.3.2.2.1.2","PAMPA":"-6.53","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"101.05","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'dL', 'dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6018,PEPTIDE6018,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6018","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.3.2.2.4.2","PAMPA":"-5.86","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.1","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'dL', 'dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6018","TPSA":"244.25","T_PAMPA":"20.24","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":349,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6019,PEPTIDE6019,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6019","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_13.3.3.1.1.2","PAMPA":"-6.72","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"102.66","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'meL', 'L', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6020,PEPTIDE6020,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6020","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_13.3.3.4.3.2","PAMPA":"-6.03","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.03","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.01","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'meL', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6020","TPSA":"226.67","T_PAMPA":"14.39","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":351,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6021,PEPTIDE6021,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6021","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_13.3.3.4.4.2","PAMPA":"-5.44","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"51.76","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6022,PEPTIDE6022,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6022","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_13.3.4.3.3.2","PAMPA":"-5.18","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"30.63","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6022","TPSA":"226.67","T_PAMPA":"66.34","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":353,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6023,PEPTIDE6023,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6023","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_13.3.4.3.4.2","PAMPA":"-5.34","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.19","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6023","TPSA":"226.67","T_PAMPA":"52.67","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":354,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"148.0","HELM":"PEPTIDE6024{[ac-].P.[Me_dL].T.[meL].[Me_dL].[Me_dL].[meA].[dL].P}$PEPTIDE6024,PEPTIDE6024,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6024{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6024,PEPTIDE6024,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6024","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_13.3.4.4.3.2","PAMPA":"-5.25","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"34.7","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6024","TPSA":"226.67","T_PAMPA":"60.25","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":355,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6025,PEPTIDE6025,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6025","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_13.3.4.4.4.2","PAMPA":"-5.28","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.79","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6026,PEPTIDE6026,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6026","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_13.4.2.2.2.2","PAMPA":"-6.2","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"91.3","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6026","TPSA":"253.04","T_PAMPA":"9.79","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":357,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6027,PEPTIDE6027,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6027","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_13.4.2.3.3.2","PAMPA":"-5.6","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.92","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"153.0","HELM":"PEPTIDE6028{[ac-].P.[Me_dL].T.[Me_dL].[dL].[meL].[Me_dA].[dL].P}$PEPTIDE6028,PEPTIDE6028,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6028{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6028,PEPTIDE6028,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6028","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_13.4.2.3.4.2","PAMPA":"-5.54","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"60.44","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'dL', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6028","TPSA":"235.46","T_PAMPA":"37.57","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":359,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.76e-16","BCUT2D_CHGLO":"-2.738521589","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.884997934","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136337914","BCUT2D_MWHI":"2.4e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.184121476","BertzCT":"5755.362918","CHCl3_3DPSA":"173.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.328767123","FpDensityMorgan3":"1.890410959","FractionCSP3":"0.811320755","H2O_3DPSA":"148.0","HELM":"PEPTIDE6029{[ac-].P.[Me_dL].T.[Me_dL].[meL].[meL].A.[dL].P}$PEPTIDE6029,PEPTIDE6029,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6029{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6029,PEPTIDE6029,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6029","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_13.4.3.3.1.2","PAMPA":"-5.22","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"23.38","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'meL', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6029","TPSA":"235.46","T_PAMPA":"62.59","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":360,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.76e-16","BCUT2D_CHGLO":"-2.738521589","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.884997934","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136337914","BCUT2D_MWHI":"2.4e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.184121476","BertzCT":"5755.362918","CHCl3_3DPSA":"147.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.328767123","FpDensityMorgan3":"1.890410959","FractionCSP3":"0.811320755","H2O_3DPSA":"142.0","HELM":"PEPTIDE6030{[ac-].P.[Me_dL].T.[Me_dL].[meL].[Me_dL].A.[dL].P}$PEPTIDE6030,PEPTIDE6030,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6030{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6030,PEPTIDE6030,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6030","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_13.4.3.4.1.2","PAMPA":"-5.25","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.86","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'meL', 'Me_dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6030","TPSA":"235.46","T_PAMPA":"60.81","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":361,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6031,PEPTIDE6031,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6031","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_13.4.3.4.2.2","PAMPA":"-5.28","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"32.18","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'meL', 'Me_dL', 'dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6032,PEPTIDE6032,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6032","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_13.4.3.4.3.2","PAMPA":"-5.32","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"40.33","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'meL', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6032","TPSA":"226.67","T_PAMPA":"54.91","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":363,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6033,PEPTIDE6033,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6033","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_13.4.3.4.4.2","PAMPA":"-5.19","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"33.51","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'meL', 'Me_dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6033","TPSA":"226.67","T_PAMPA":"65.48","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":364,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"148.0","HELM":"PEPTIDE6034{[ac-].P.[Me_dL].T.[Me_dL].[Me_dL].[meL].[meA].[dL].P}$PEPTIDE6034,PEPTIDE6034,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6034{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6034,PEPTIDE6034,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6034","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_13.4.4.3.3.2","PAMPA":"-5.63","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.03","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6034","TPSA":"226.67","T_PAMPA":"31.81","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":365,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6035,PEPTIDE6035,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6035","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_13.4.4.3.4.2","PAMPA":"-5.04","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.04","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"48.72","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6035","TPSA":"226.67","T_PAMPA":"77.6","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":366,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.76e-16","BCUT2D_CHGLO":"-2.738521589","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.884997934","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136337914","BCUT2D_MWHI":"2.4e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.184121476","BertzCT":"5755.362918","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.328767123","FpDensityMorgan3":"1.890410959","FractionCSP3":"0.811320755","H2O_3DPSA":"157.0","HELM":"PEPTIDE6036{[ac-].P.[Me_dL].T.[Me_dL].[Me_dL].[Me_dL].A.[dL].P}$PEPTIDE6036,PEPTIDE6036,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6036{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6036,PEPTIDE6036,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6036","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_13.4.4.4.1.2","PAMPA":"-9.0","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-9.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"99.45","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'Me_dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6036","TPSA":"235.46","T_PAMPA":"0.0","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":367,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"208.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"216.0","HELM":"PEPTIDE6037{[ac-].P.[Me_dL].T.L.L.L.A.[dL].[dP]}$PEPTIDE6037,PEPTIDE6037,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6037{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6037,PEPTIDE6037,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6037","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_14.1.1.1.1.2","PAMPA":"-7.68","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"106.61","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6038,PEPTIDE6038,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6038","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.1.1.1.3.2","PAMPA":"-6.29","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"94.04","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6038","TPSA":"253.04","T_PAMPA":"7.91","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":369,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6039,PEPTIDE6039,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6039","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_14.1.1.2.1.2","PAMPA":"-6.59","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.66","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6040,PEPTIDE6040,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6040","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.1.1.3.1.2","PAMPA":"-6.06","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.68","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'meL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6040","TPSA":"253.04","T_PAMPA":"13.11","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":371,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6041,PEPTIDE6041,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6041","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.1.1.3.3.2","PAMPA":"-6.36","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"92.64","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6042,PEPTIDE6042,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6042","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_14.1.2.2.1.2","PAMPA":"-6.85","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"97.66","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6042","TPSA":"261.83","T_PAMPA":"2.26","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":373,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6043,PEPTIDE6043,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6043","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_14.1.2.2.2.2","PAMPA":"-6.93","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"101.66","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6044,PEPTIDE6044,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6044","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.1.2.2.4.2","PAMPA":"-6.73","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.73","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.44","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6044","TPSA":"253.04","T_PAMPA":"2.91","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":375,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6045,PEPTIDE6045,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6045","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.1.2.4.1.2","PAMPA":"-6.98","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.98","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.07","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'Me_dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6045","TPSA":"253.04","T_PAMPA":"1.66","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":376,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"146.0","HELM":"PEPTIDE6046{[ac-].P.[Me_dL].T.L.[meL].L.[Me_dA].[dL].[dP]}$PEPTIDE6046,PEPTIDE6046,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6046{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6046,PEPTIDE6046,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6046","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.1.3.1.4.2","PAMPA":"-5.35","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.02","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'meL', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6046","TPSA":"244.25","T_PAMPA":"50.93","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":377,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"165.0","HELM":"PEPTIDE6047{[ac-].P.[Me_dL].T.L.[meL].[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE6047,PEPTIDE6047,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6047{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6047,PEPTIDE6047,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6047","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.1.3.4.4.2","PAMPA":"-5.48","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.48","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"27.19","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'meL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.724859375","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.895905973","BCUT2D_MRHI":"-1.89e-16","BCUT2D_MRLOW":"-1.136014557","BCUT2D_MWHI":"3.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.018031639","BertzCT":"5531.252351","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"189.0","HELM":"PEPTIDE6048{[ac-].P.[Me_dL].T.L.[Me_dL].[dL].[dA].[dL].[dP]}$PEPTIDE6048,PEPTIDE6048,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6048{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6048,PEPTIDE6048,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6048","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.1.4.2.2.2","PAMPA":"-6.68","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.0","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'Me_dL', 'dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6048","TPSA":"253.04","T_PAMPA":"3.25","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":379,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6049,PEPTIDE6049,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6049","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.1.4.2.3.2","PAMPA":"-5.92","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"99.19","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'Me_dL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"170.0","HELM":"PEPTIDE6050{[ac-].P.[Me_dL].T.L.[Me_dL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE6050,PEPTIDE6050,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6050{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6050,PEPTIDE6050,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6050","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.1.4.2.4.2","PAMPA":"-6.4","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.93","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'Me_dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6050","TPSA":"244.25","T_PAMPA":"6.22","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":381,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"156.0","HELM":"PEPTIDE6051{[ac-].P.[Me_dL].T.L.[Me_dL].[meL].[meA].[dL].[dP]}$PEPTIDE6051,PEPTIDE6051,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6051{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6051,PEPTIDE6051,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6051","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.1.4.3.3.2","PAMPA":"-5.39","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'Me_dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6051","TPSA":"235.46","T_PAMPA":"48.05","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":382,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"144.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"142.0","HELM":"PEPTIDE6052{[ac-].P.[Me_dL].T.L.[Me_dL].[Me_dL].[meA].[dL].[dP]}$PEPTIDE6052,PEPTIDE6052,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6052{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6052,PEPTIDE6052,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6052","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.1.4.4.3.2","PAMPA":"-5.71","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.71","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.5","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'Me_dL', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6052","TPSA":"235.46","T_PAMPA":"26.67","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":383,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"148.0","HELM":"PEPTIDE6053{[ac-].P.[Me_dL].T.L.[Me_dL].[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE6053,PEPTIDE6053,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6053{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6053,PEPTIDE6053,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6053","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.1.4.4.4.2","PAMPA":"-5.74","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.74","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.77","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'Me_dL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6053","TPSA":"235.46","T_PAMPA":"25.28","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":384,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"199.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"203.0","HELM":"PEPTIDE6054{[ac-].P.[Me_dL].T.[dL].L.L.A.[dL].[dP]}$PEPTIDE6054,PEPTIDE6054,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6054{<a 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6054,PEPTIDE6054,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6054","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_14.2.1.1.1.2","PAMPA":"-6.67","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.68","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6054","TPSA":"261.83","T_PAMPA":"3.34","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":385,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6055,PEPTIDE6055,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6055","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.2.1.1.3.2","PAMPA":"-5.93","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"100.38","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6055","TPSA":"253.04","T_PAMPA":"16.98","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":386,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"200.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"184.0","HELM":"PEPTIDE6056{[ac-].P.[Me_dL].T.[dL].L.L.[Me_dA].[dL].[dP]}$PEPTIDE6056,PEPTIDE6056,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6056{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6056,PEPTIDE6056,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6056","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.2.1.1.4.2","PAMPA":"-6.21","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.11","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6056","TPSA":"253.04","T_PAMPA":"9.48","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":387,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6057,PEPTIDE6057,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6057","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.2.1.2.4.2","PAMPA":"-6.16","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.16","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.26","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"167.0","HELM":"PEPTIDE6058{[ac-].P.[Me_dL].T.[dL].L.[Me_dL].A.[dL].[dP]}$PEPTIDE6058,PEPTIDE6058,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6058{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6058,PEPTIDE6058,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6058","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.2.1.4.1.2","PAMPA":"-5.93","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'Me_dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6058","TPSA":"253.04","T_PAMPA":"17.07","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":389,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6059,PEPTIDE6059,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6059","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.2.1.4.4.2","PAMPA":"-5.77","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.77","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.26","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6059","TPSA":"244.25","T_PAMPA":"23.84","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":390,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6060,PEPTIDE6060,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6060","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_14.2.2.2.1.2","PAMPA":"-8.0","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-8.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"92.68","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'dL', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6060","TPSA":"261.83","T_PAMPA":"0.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":391,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6061,PEPTIDE6061,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6061","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.2.2.2.3.2","PAMPA":"-6.01","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.95","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'dL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6061","TPSA":"253.04","T_PAMPA":"14.52","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":392,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"207.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"210.0","HELM":"PEPTIDE6062{[ac-].P.[Me_dL].T.[dL].[dL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE6062,PEPTIDE6062,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6062{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6062,PEPTIDE6062,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6062","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.2.2.2.4.2","PAMPA":"-6.39","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.32","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6062","TPSA":"253.04","T_PAMPA":"6.33","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":393,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6063,PEPTIDE6063,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6063","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.2.2.3.3.2","PAMPA":"-5.38","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.38","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.47","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6063","TPSA":"244.25","T_PAMPA":"48.66","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":394,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"187.0","HELM":"PEPTIDE6064{[ac-].P.[Me_dL].T.[dL].[dL].[Me_dL].[dA].[dL].[dP]}$PEPTIDE6064,PEPTIDE6064,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6064{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6064,PEPTIDE6064,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6064","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.2.2.4.2.2","PAMPA":"-6.47","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.78","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'dL', 'Me_dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6064","TPSA":"253.04","T_PAMPA":"5.27","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":395,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6065,PEPTIDE6065,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6065","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.2.2.4.3.2","PAMPA":"-5.65","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.65","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.17","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'dL', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6066,PEPTIDE6066,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6066","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.2.3.1.1.2","PAMPA":"-5.94","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.45","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6067,PEPTIDE6067,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6067","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.2.3.1.3.2","PAMPA":"-5.08","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.08","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.21","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"185.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"180.0","HELM":"PEPTIDE6068{[ac-].P.[Me_dL].T.[dL].[Me_dL].L.[Me_dA].[dL].[dP]}$PEPTIDE6068,PEPTIDE6068,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6068{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6068,PEPTIDE6068,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6068","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.2.4.1.4.2","PAMPA":"-5.33","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Me_dL', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6068","TPSA":"244.25","T_PAMPA":"52.6","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":399,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6069,PEPTIDE6069,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6069","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.3.1.1.1.2","PAMPA":"-7.62","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"100.45","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6069","TPSA":"253.04","T_PAMPA":"0.0","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":400,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"192.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"190.0","HELM":"PEPTIDE6070{[ac-].P.[Me_dL].T.[meL].L.L.[meA].[dL].[dP]}$PEPTIDE6070,PEPTIDE6070,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6070{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6070,PEPTIDE6070,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6070","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.3.1.1.3.2","PAMPA":"-5.78","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.78","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.38","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6070","TPSA":"244.25","T_PAMPA":"23.19","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":401,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6071,PEPTIDE6071,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6071","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.3.1.2.1.2","PAMPA":"-6.88","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.88","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"92.5","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6071","TPSA":"253.04","T_PAMPA":"2.0","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":402,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"177.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"179.0","HELM":"PEPTIDE6072{[ac-].P.[Me_dL].T.[meL].L.[meL].[meA].[dL].[dP]}$PEPTIDE6072,PEPTIDE6072,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6072{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6072,PEPTIDE6072,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6072","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.3.1.3.3.2","PAMPA":"-5.53","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"83.62","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6072","TPSA":"235.46","T_PAMPA":"37.8","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":403,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6073,PEPTIDE6073,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6073","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.3.1.3.4.2","PAMPA":"-5.38","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.38","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"48.66","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6073","TPSA":"235.46","T_PAMPA":"48.26","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":404,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"187.0","HELM":"PEPTIDE6074{[ac-].P.[Me_dL].T.[meL].L.[Me_dL].[meA].[dL].[dP]}$PEPTIDE6074,PEPTIDE6074,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6074{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6074,PEPTIDE6074,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6074","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.3.1.4.3.2","PAMPA":"-5.13","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"48.33","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6074","TPSA":"235.46","T_PAMPA":"69.54","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":405,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6075,PEPTIDE6075,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6075","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.3.2.2.4.2","PAMPA":"-6.14","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.14","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"94.62","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6075","TPSA":"244.25","T_PAMPA":"10.87","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":406,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"169.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"159.0","HELM":"PEPTIDE6076{[ac-].P.[Me_dL].T.[meL].[dL].[meL].[meA].[dL].[dP]}$PEPTIDE6076,PEPTIDE6076,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6076{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6076,PEPTIDE6076,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6076","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.3.2.3.3.2","PAMPA":"-6.11","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"202.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6076","TPSA":"235.46","T_PAMPA":"11.63","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":407,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"156.0","HELM":"PEPTIDE6077{[ac-].P.[Me_dL].T.[meL].[dL].[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE6077,PEPTIDE6077,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6077{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6077,PEPTIDE6077,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6077","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.3.2.4.4.2","PAMPA":"-5.33","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'dL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6077","TPSA":"235.46","T_PAMPA":"52.99","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":408,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6078,PEPTIDE6078,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6078","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.3.3.1.1.2","PAMPA":"-6.43","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"91.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'meL', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6078","TPSA":"244.25","T_PAMPA":"5.76","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":409,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6079,PEPTIDE6079,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6079","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.3.3.1.3.2","PAMPA":"-5.18","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"64.71","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'meL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6079","TPSA":"235.46","T_PAMPA":"65.44","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":410,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.99e-16","BCUT2D_CHGLO":"-2.732208957","BCUT2D_LOGPHI":"-3.72e-16","BCUT2D_LOGPLOW":"-2.888510242","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.136171018","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.112428343","BertzCT":"5643.16084","CHCl3_3DPSA":"192.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.986111111","FractionCSP3":"0.807692308","H2O_3DPSA":"188.0","HELM":"PEPTIDE6080{[ac-].P.[Me_dL].T.[meL].[meL].[dL].A.[dL].[dP]}$PEPTIDE6080,PEPTIDE6080,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6080{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6080,PEPTIDE6080,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6080","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.3.3.2.1.2","PAMPA":"-6.04","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.04","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.49","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'meL', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6080","TPSA":"244.25","T_PAMPA":"13.71","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":411,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6081,PEPTIDE6081,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6081","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.3.3.2.4.2","PAMPA":"-5.73","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.73","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.79","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'meL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6081","TPSA":"235.46","T_PAMPA":"25.66","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":412,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"152.0","HELM":"PEPTIDE6082{[ac-].P.[Me_dL].T.[meL].[meL].[Me_dL].[meA].[dL].[dP]}$PEPTIDE6082,PEPTIDE6082,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6082{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6082,PEPTIDE6082,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6082","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_14.3.3.4.3.2","PAMPA":"-5.33","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.78","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'meL', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6082","TPSA":"226.67","T_PAMPA":"52.8","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":413,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6083,PEPTIDE6083,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6083","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_14.3.3.4.4.2","PAMPA":"-5.37","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.37","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.29","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'meL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6083","TPSA":"226.67","T_PAMPA":"49.77","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":414,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"170.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"169.0","HELM":"PEPTIDE6084{[ac-].P.[Me_dL].T.[meL].[Me_dL].[dL].[meA].[dL].[dP]}$PEPTIDE6084,PEPTIDE6084,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6084{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6084,PEPTIDE6084,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6084","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.3.4.2.3.2","PAMPA":"-5.92","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.82","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6084","TPSA":"235.46","T_PAMPA":"17.51","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":415,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"170.0","HELM":"PEPTIDE6085{[ac-].P.[Me_dL].T.[meL].[Me_dL].[meL].[meA].[dL].[dP]}$PEPTIDE6085,PEPTIDE6085,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6085{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6085,PEPTIDE6085,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6085","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_14.3.4.3.3.2","PAMPA":"-5.29","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"33.76","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6085","TPSA":"226.67","T_PAMPA":"56.02","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":416,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"157.0","HELM":"PEPTIDE6086{[ac-].P.[Me_dL].T.[meL].[Me_dL].[meL].[Me_dA].[dL].[dP]}$PEPTIDE6086,PEPTIDE6086,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6086{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6086,PEPTIDE6086,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6086","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_14.3.4.3.4.2","PAMPA":"-5.15","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.84","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6086","TPSA":"226.67","T_PAMPA":"67.99","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":417,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"131.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"126.0","HELM":"PEPTIDE6087{[ac-].P.[Me_dL].T.[meL].[Me_dL].[Me_dL].[meA].[dL].[dP]}$PEPTIDE6087,PEPTIDE6087,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6087{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6087,PEPTIDE6087,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6087","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_14.3.4.4.3.2","PAMPA":"-5.46","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.62","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6087","TPSA":"226.67","T_PAMPA":"42.9","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":418,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"123.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"145.0","HELM":"PEPTIDE6088{[ac-].P.[Me_dL].T.[meL].[Me_dL].[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE6088,PEPTIDE6088,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6088{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6088,PEPTIDE6088,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6088","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_14.3.4.4.4.2","PAMPA":"-5.37","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.37","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.28","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6088","TPSA":"226.67","T_PAMPA":"49.79","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":419,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6089,PEPTIDE6089,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6089","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_14.4.2.2.2.2","PAMPA":"-6.83","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.83","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.32","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'dL', 'dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6090,PEPTIDE6090,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6090","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.4.2.2.4.2","PAMPA":"-6.45","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.45","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.71","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6090","TPSA":"244.25","T_PAMPA":"5.53","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":421,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6091,PEPTIDE6091,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6091","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.4.2.3.4.2","PAMPA":"-5.2","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'dL', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.99e-16","BCUT2D_CHGLO":"-2.732208957","BCUT2D_LOGPHI":"-3.72e-16","BCUT2D_LOGPLOW":"-2.888510242","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.136171018","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.112428343","BertzCT":"5643.16084","CHCl3_3DPSA":"179.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.986111111","FractionCSP3":"0.807692308","H2O_3DPSA":"178.0","HELM":"PEPTIDE6092{[ac-].P.[Me_dL].T.[Me_dL].[meL].L.A.[dL].[dP]}$PEPTIDE6092,PEPTIDE6092,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6092{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6092,PEPTIDE6092,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6092","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.4.3.1.1.2","PAMPA":"-5.56","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.56","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"60.75","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'meL', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6092","TPSA":"244.25","T_PAMPA":"35.88","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":423,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6093,PEPTIDE6093,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6093","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.4.3.1.3.2","PAMPA":"-5.14","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.14","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"33.83","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'meL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6093","TPSA":"235.46","T_PAMPA":"68.89","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":424,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"152.0","HELM":"PEPTIDE6094{[ac-].P.[Me_dL].T.[Me_dL].[meL].L.[Me_dA].[dL].[dP]}$PEPTIDE6094,PEPTIDE6094,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6094{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6094,PEPTIDE6094,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6094","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.4.3.1.4.2","PAMPA":"-5.81","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.81","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.52","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'meL', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6094","TPSA":"235.46","T_PAMPA":"22.15","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":425,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"150.0","HELM":"PEPTIDE6095{[ac-].P.[Me_dL].T.[Me_dL].[meL].[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE6095,PEPTIDE6095,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6095{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6095,PEPTIDE6095,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6095","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_14.4.3.4.4.2","PAMPA":"-5.03","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.03","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.68","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'meL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"163.0","HELM":"PEPTIDE6096{[ac-].P.[Me_dL].T.[Me_dL].[Me_dL].L.[meA].[dL].[dP]}$PEPTIDE6096,PEPTIDE6096,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6096{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6096,PEPTIDE6096,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6096","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.4.4.1.3.2","PAMPA":"-5.15","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"12.29","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6096","TPSA":"235.46","T_PAMPA":"69.0","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":427,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6097,PEPTIDE6097,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6097","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_14.4.4.2.1.2","PAMPA":"-5.53","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.62","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6097","TPSA":"244.25","T_PAMPA":"37.81","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":428,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"152.0","HELM":"PEPTIDE6098{[ac-].P.[Me_dL].T.[Me_dL].[Me_dL].[dL].[meA].[dL].[dP]}$PEPTIDE6098,PEPTIDE6098,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6098{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6098,PEPTIDE6098,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6098","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.4.4.2.3.2","PAMPA":"-5.5","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"45.39","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6098","TPSA":"235.46","T_PAMPA":"39.69","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":429,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6099,PEPTIDE6099,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6099","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_14.4.4.2.4.2","PAMPA":"-5.52","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.68","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6100,PEPTIDE6100,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6100","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.1.1.1.4.2","PAMPA":"-6.28","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'L', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6100","TPSA":"253.04","T_PAMPA":"8.06","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":431,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6101,PEPTIDE6101,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6101","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.1.1.2.4.2","PAMPA":"-6.34","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"84.28","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6102,PEPTIDE6102,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6102","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.1.1.3.1.2","PAMPA":"-6.4","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"92.89","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6102","TPSA":"253.04","T_PAMPA":"6.22","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":433,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6103,PEPTIDE6103,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6103","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.1.1.3.3.2","PAMPA":"-6.87","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.87","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"98.75","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6103","TPSA":"244.25","T_PAMPA":"2.13","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":434,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"160.0","HELM":"PEPTIDE6104{[ac-].[dP].[Me_dL].T.L.L.[meL].[Me_dA].[dL].P}$PEPTIDE6104,PEPTIDE6104,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6104{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6104,PEPTIDE6104,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6104","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.1.1.3.4.2","PAMPA":"-6.42","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.42","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.47","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6104","TPSA":"244.25","T_PAMPA":"5.95","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":435,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6105,PEPTIDE6105,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6105","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.1.1.4.3.2","PAMPA":"-6.1","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6106,PEPTIDE6106,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6106","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.1.1.4.4.2","PAMPA":"-6.48","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.48","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"98.06","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'Me_dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6106","TPSA":"244.25","T_PAMPA":"5.17","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":437,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6111,PEPTIDE6111,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6111","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.1.2.2.4.2","PAMPA":"-7.18","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"94.47","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6112,PEPTIDE6112,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6112","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.1.2.3.1.2","PAMPA":"-6.12","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"84.05","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6112","TPSA":"253.04","T_PAMPA":"11.45","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":443,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6113,PEPTIDE6113,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6113","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.1.2.3.3.2","PAMPA":"-5.6","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"60.41","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE6114,PEPTIDE6114,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6114","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.1.2.4.3.2","PAMPA":"-5.99","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.99","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6114","TPSA":"244.25","T_PAMPA":"15.12","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":445,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6115,PEPTIDE6115,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6115","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.1.3.1.1.2","PAMPA":"-6.67","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"89.44","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6116,PEPTIDE6116,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6116","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.1.3.1.3.2","PAMPA":"-6.32","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"84.24","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'meL', 'L', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6116","TPSA":"244.25","T_PAMPA":"7.32","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":447,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6117,PEPTIDE6117,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6117","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.1.3.3.1.2","PAMPA":"-6.47","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.84","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'meL', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"197.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"189.0","HELM":"PEPTIDE6118{[ac-].[dP].[Me_dL].T.L.[meL].[Me_dL].A.[dL].P}$PEPTIDE6118,PEPTIDE6118,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6118{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6118,PEPTIDE6118,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6118","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.1.3.4.1.2","PAMPA":"-6.68","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.24","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'meL', 'Me_dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6118","TPSA":"244.25","T_PAMPA":"3.3","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":449,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6119,PEPTIDE6119,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6119","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.1.3.4.3.2","PAMPA":"-6.51","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.73","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'meL', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6119","TPSA":"235.46","T_PAMPA":"4.84","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":450,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"147.0","HELM":"PEPTIDE6120{[ac-].[dP].[Me_dL].T.L.[meL].[Me_dL].[Me_dA].[dL].P}$PEPTIDE6120,PEPTIDE6120,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6120{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6120,PEPTIDE6120,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6120","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.1.3.4.4.2","PAMPA":"-5.83","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.83","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"45.45","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'meL', 'Me_dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6120","TPSA":"235.46","T_PAMPA":"21.02","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":451,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6121,PEPTIDE6121,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6121","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.1.4.2.4.2","PAMPA":"-6.49","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.85","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'Me_dL', 'dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 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href=\"/monomers/P/\">P</a>}$PEPTIDE6122,PEPTIDE6122,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6122","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.1.4.3.3.2","PAMPA":"-5.87","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.87","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"60.77","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'Me_dL', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6122","TPSA":"235.46","T_PAMPA":"19.47","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":453,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"176.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"178.0","HELM":"PEPTIDE6123{[ac-].[dP].[Me_dL].T.[dL].L.L.A.[dL].P}$PEPTIDE6123,PEPTIDE6123,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6123{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6125,PEPTIDE6125,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6125","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_15.2.1.2.2.2","PAMPA":"-6.96","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.03","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE6126,PEPTIDE6126,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6126","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.2.1.2.4.2","PAMPA":"-6.37","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.37","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.04","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6127,PEPTIDE6127,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6127","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.2.1.3.1.2","PAMPA":"-5.89","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"43.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6129,PEPTIDE6129,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6129","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.2.1.4.2.2","PAMPA":"-6.01","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"71.05","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6131,PEPTIDE6131,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6131","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_15.2.2.1.1.2","PAMPA":"-6.66","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.65","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a 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href=\"/monomers/P/\">P</a>}$PEPTIDE6136,PEPTIDE6136,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6136","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.2.2.2.3.2","PAMPA":"-6.22","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.55","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a 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href=\"/monomers/P/\">P</a>}$PEPTIDE6138,PEPTIDE6138,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6138","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.2.2.3.1.2","PAMPA":"-6.79","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.79","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.41","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6139,PEPTIDE6139,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6139","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.2.2.3.3.2","PAMPA":"-5.87","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.87","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"7.85","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE6140,PEPTIDE6140,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6140","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.2.2.3.4.2","PAMPA":"-5.95","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.95","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"19.76","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6140","TPSA":"244.25","T_PAMPA":"16.31","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":471,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6141,PEPTIDE6141,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6141","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.2.2.4.1.2","PAMPA":"-5.67","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"38.43","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE6142,PEPTIDE6142,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6142","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.2.2.4.2.2","PAMPA":"-5.7","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"46.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6143,PEPTIDE6143,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6143","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.2.2.4.3.2","PAMPA":"-5.5","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"25.97","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6144,PEPTIDE6144,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6144","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.2.2.4.4.2","PAMPA":"-6.79","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.79","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.91","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6144","TPSA":"244.25","T_PAMPA":"2.57","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":475,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6145,PEPTIDE6145,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6145","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.2.3.1.3.2","PAMPA":"-5.07","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.07","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"56.23","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE6146,PEPTIDE6146,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6146","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.2.3.1.4.2","PAMPA":"-5.62","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"50.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6146","TPSA":"244.25","T_PAMPA":"31.91","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":477,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6147,PEPTIDE6147,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6147","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.2.3.2.1.2","PAMPA":"-6.38","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.38","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.83","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE6148,PEPTIDE6148,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6148","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.2.3.3.1.2","PAMPA":"-5.64","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"37.81","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6149,PEPTIDE6149,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6149","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.2.3.3.3.2","PAMPA":"-5.84","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.84","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"46.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6150,PEPTIDE6150,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6150","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.2.3.3.4.2","PAMPA":"-5.43","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"25.69","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6150","TPSA":"235.46","T_PAMPA":"45.05","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":481,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6151,PEPTIDE6151,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6151","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.2.3.4.1.2","PAMPA":"-5.52","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'meL', 'Me_dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6152,PEPTIDE6152,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6152","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.2.3.4.3.2","PAMPA":"-5.3","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"36.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6152","TPSA":"235.46","T_PAMPA":"54.86","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":483,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6153,PEPTIDE6153,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6153","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.2.3.4.4.2","PAMPA":"-5.44","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.33","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6155,PEPTIDE6155,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6155","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.2.4.1.3.2","PAMPA":"-5.12","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.39","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6157,PEPTIDE6157,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6157","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.2.4.2.1.2","PAMPA":"-5.33","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.48","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6159,PEPTIDE6159,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6159","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.2.4.2.4.2","PAMPA":"-5.5","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.22","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE6160,PEPTIDE6160,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6160","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.2.4.3.1.2","PAMPA":"-9.0","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-9.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"98.78","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6160","TPSA":"244.25","T_PAMPA":"0.0","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":491,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6161,PEPTIDE6161,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6161","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.2.4.3.3.2","PAMPA":"-5.33","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"24.01","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6162,PEPTIDE6162,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6162","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.2.4.4.1.2","PAMPA":"-5.75","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.75","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"66.86","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'Me_dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6162","TPSA":"244.25","T_PAMPA":"24.7","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":493,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6163,PEPTIDE6163,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6163","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.3.1.1.1.2","PAMPA":"-7.35","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"102.88","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'L', 'L', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6164,PEPTIDE6164,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6164","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.3.1.1.2.2","PAMPA":"-6.48","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.48","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.24","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6164","TPSA":"253.04","T_PAMPA":"5.11","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":495,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6165,PEPTIDE6165,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6165","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.3.1.1.3.2","PAMPA":"-5.97","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.97","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"83.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6167,PEPTIDE6167,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6167","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.3.1.2.2.2","PAMPA":"-6.69","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.69","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"97.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6168,PEPTIDE6168,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6168","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.3.1.3.1.2","PAMPA":"-6.18","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.66","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'L', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6168","TPSA":"244.25","T_PAMPA":"9.99","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":499,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6169,PEPTIDE6169,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6169","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.3.1.3.3.2","PAMPA":"-6.91","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.91","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.81","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6169","TPSA":"235.46","T_PAMPA":"1.94","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":500,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"154.0","HELM":"PEPTIDE6170{[ac-].[dP].[Me_dL].T.[meL].L.[meL].[Me_dA].[dL].P}$PEPTIDE6170,PEPTIDE6170,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6170{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6170,PEPTIDE6170,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6170","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.3.1.3.4.2","PAMPA":"-5.91","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.91","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.88","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'L', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6170","TPSA":"235.46","T_PAMPA":"17.81","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":501,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6171,PEPTIDE6171,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6171","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.3.2.2.4.2","PAMPA":"-6.22","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.65","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6172,PEPTIDE6172,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6172","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.3.2.3.3.2","PAMPA":"-5.44","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"62.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'dL', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6172","TPSA":"235.46","T_PAMPA":"44.02","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":503,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6173,PEPTIDE6173,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6173","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.3.3.1.1.2","PAMPA":"-7.1","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"97.45","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6174,PEPTIDE6174,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6174","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.3.3.2.2.2","PAMPA":"-6.47","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"91.96","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6174","TPSA":"244.25","T_PAMPA":"5.26","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":505,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6175,PEPTIDE6175,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6175","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.3.3.3.1.2","PAMPA":"-6.09","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.13","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6175","TPSA":"235.46","T_PAMPA":"12.17","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":506,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6176,PEPTIDE6176,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6176","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_15.3.3.4.3.2","PAMPA":"-6.05","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.21","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'meL', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6176","TPSA":"226.67","T_PAMPA":"13.22","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":507,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6177,PEPTIDE6177,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6177","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.3.4.1.4.2","PAMPA":"-5.63","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"56.64","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6177","TPSA":"235.46","T_PAMPA":"31.22","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":508,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6178,PEPTIDE6178,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6178","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.3.4.3.1.2","PAMPA":"-5.94","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'Me_dL', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6178","TPSA":"235.46","T_PAMPA":"16.61","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":509,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6179,PEPTIDE6179,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6179","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_15.3.4.3.3.2","PAMPA":"-5.19","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"31.78","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6179","TPSA":"226.67","T_PAMPA":"64.74","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":510,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6180,PEPTIDE6180,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6180","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_15.3.4.3.4.2","PAMPA":"-5.49","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.17","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6180","TPSA":"226.67","T_PAMPA":"40.62","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":511,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6181,PEPTIDE6181,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6181","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.3.4.4.1.2","PAMPA":"-5.26","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.26","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.48","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE6182,PEPTIDE6182,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6182","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_15.3.4.4.4.2","PAMPA":"-5.15","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"44.91","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6182","TPSA":"226.67","T_PAMPA":"68.07","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":513,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6183,PEPTIDE6183,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6183","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.4.1.2.1.2","PAMPA":"-6.85","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"91.81","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6184,PEPTIDE6184,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6184","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_15.4.1.2.4.2","PAMPA":"-6.0","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.91","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6184","TPSA":"244.25","T_PAMPA":"14.75","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":515,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6185,PEPTIDE6185,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6185","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.4.1.4.3.2","PAMPA":"-5.16","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.16","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.9","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"183.0","HELM":"PEPTIDE6186{[ac-].[dP].[Me_dL].T.[Me_dL].[dL].[dL].[dA].[dL].P}$PEPTIDE6186,PEPTIDE6186,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6186{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6186,PEPTIDE6186,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6186","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_15.4.2.2.2.2","PAMPA":"-6.74","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.74","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"84.96","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6186","TPSA":"253.04","T_PAMPA":"3.0","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":517,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6187,PEPTIDE6187,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6187","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"-5.12","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.4.3.3.1.2","PAMPA":"-5.01","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"44.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE6188,PEPTIDE6188,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6188","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_15.4.3.4.4.2","PAMPA":"-5.43","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.64","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6188","TPSA":"226.67","T_PAMPA":"45.02","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":519,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6189,PEPTIDE6189,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6189","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.4.4.2.3.2","PAMPA":"-5.19","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.87","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE6190,PEPTIDE6190,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6190","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_15.4.4.2.4.2","PAMPA":"-5.3","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.79","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6190","TPSA":"235.46","T_PAMPA":"54.98","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":521,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6191,PEPTIDE6191,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6191","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_15.4.4.3.4.2","PAMPA":"-5.2","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.07","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6191","TPSA":"226.67","T_PAMPA":"63.54","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":522,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"185.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"191.0","HELM":"PEPTIDE6192{[ac-].[dP].[Me_dL].T.L.L.L.A.[dL].[dP]}$PEPTIDE6192,PEPTIDE6192,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6192{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6192,PEPTIDE6192,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6192","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_16.1.1.1.1.2","PAMPA":"-8.4","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-8.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"100.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6192","TPSA":"261.83","T_PAMPA":"0.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":523,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"177.0","HELM":"PEPTIDE6193{[ac-].[dP].[Me_dL].T.L.L.L.[meA].[dL].[dP]}$PEPTIDE6193,PEPTIDE6193,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6193{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6193,PEPTIDE6193,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6193","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.1.1.1.3.2","PAMPA":"-6.66","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.36","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 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'dP', 'Me_dL', 'T', 'L', 'L', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6194","TPSA":"261.83","T_PAMPA":"0.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":525,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6195,PEPTIDE6195,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6195","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.1.1.3.1.2","PAMPA":"-6.86","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'meL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6195","TPSA":"253.04","T_PAMPA":"2.18","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":526,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"179.0","HELM":"PEPTIDE6196{[ac-].[dP].[Me_dL].T.L.L.[meL].[meA].[dL].[dP]}$PEPTIDE6196,PEPTIDE6196,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6196{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6196,PEPTIDE6196,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6196","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.1.1.3.3.2","PAMPA":"-6.78","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.78","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"90.21","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6196","TPSA":"244.25","T_PAMPA":"2.59","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":527,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"186.0","HELM":"PEPTIDE6197{[ac-].[dP].[Me_dL].T.L.L.[meL].[Me_dA].[dL].[dP]}$PEPTIDE6197,PEPTIDE6197,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6197{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6197,PEPTIDE6197,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6197","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.1.1.3.4.2","PAMPA":"-6.03","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.03","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"83.23","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6197","TPSA":"244.25","T_PAMPA":"13.89","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":528,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"169.0","HELM":"PEPTIDE6198{[ac-].[dP].[Me_dL].T.L.L.[Me_dL].[meA].[dL].[dP]}$PEPTIDE6198,PEPTIDE6198,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6198{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6198,PEPTIDE6198,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6198","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.1.1.4.3.2","PAMPA":"-6.28","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.64","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6198","TPSA":"244.25","T_PAMPA":"8.06","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":529,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6199,PEPTIDE6199,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6199","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_16.1.2.2.1.2","PAMPA":"-7.16","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.16","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"100.89","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'dL', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6200,PEPTIDE6200,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6200","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.1.2.3.3.2","PAMPA":"-5.7","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.79","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6200","TPSA":"244.25","T_PAMPA":"27.2","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":531,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6201,PEPTIDE6201,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6201","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.1.2.4.1.2","PAMPA":"-7.19","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.72","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6201","TPSA":"253.04","T_PAMPA":"1.0","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":532,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"179.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"173.0","HELM":"PEPTIDE6202{[ac-].[dP].[Me_dL].T.L.[meL].L.[meA].[dL].[dP]}$PEPTIDE6202,PEPTIDE6202,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6202{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6202,PEPTIDE6202,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6202","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.1.3.1.3.2","PAMPA":"-5.96","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.36","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'meL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6202","TPSA":"244.25","T_PAMPA":"15.97","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":533,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6203,PEPTIDE6203,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6203","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.1.3.1.4.2","PAMPA":"-5.46","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.89","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'meL', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6204,PEPTIDE6204,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6204","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.1.4.2.2.2","PAMPA":"-6.97","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.97","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"99.31","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'Me_dL', 'dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6204","TPSA":"253.04","T_PAMPA":"1.71","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":535,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6205,PEPTIDE6205,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6205","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.1.4.3.3.2","PAMPA":"-5.94","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.43","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'Me_dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6205","TPSA":"235.46","T_PAMPA":"16.83","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":536,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"187.0","HELM":"PEPTIDE6206{[ac-].[dP].[Me_dL].T.L.[Me_dL].[Me_dL].A.[dL].[dP]}$PEPTIDE6206,PEPTIDE6206,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6206{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6206,PEPTIDE6206,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6206","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.1.4.4.1.2","PAMPA":"-6.48","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.48","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'Me_dL', 'Me_dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6206","TPSA":"244.25","T_PAMPA":"5.13","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":537,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6207,PEPTIDE6207,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6207","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.1.4.4.3.2","PAMPA":"-5.71","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.71","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"71.69","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'Me_dL', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6207","TPSA":"235.46","T_PAMPA":"27.04","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":538,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"160.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"156.0","HELM":"PEPTIDE6208{[ac-].[dP].[Me_dL].T.L.[Me_dL].[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE6208,PEPTIDE6208,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6208{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6208,PEPTIDE6208,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6208","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.1.4.4.4.2","PAMPA":"-5.94","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"83.31","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'Me_dL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6208","TPSA":"235.46","T_PAMPA":"16.86","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":539,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"195.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"196.0","HELM":"PEPTIDE6209{[ac-].[dP].[Me_dL].T.[dL].L.L.A.[dL].[dP]}$PEPTIDE6209,PEPTIDE6209,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6209{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6209,PEPTIDE6209,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6209","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_16.2.1.1.1.2","PAMPA":"-8.1","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-8.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"94.88","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'L', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6210,PEPTIDE6210,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6210","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.2.1.1.3.2","PAMPA":"-6.35","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'L', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6210","TPSA":"253.04","T_PAMPA":"6.88","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":541,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6211,PEPTIDE6211,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6211","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_16.2.1.2.1.2","PAMPA":"-7.6","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.1","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'L', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"186.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"184.0","HELM":"PEPTIDE6212{[ac-].[dP].[Me_dL].T.[dL].L.[dL].[Me_dA].[dL].[dP]}$PEPTIDE6212,PEPTIDE6212,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6212{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6212,PEPTIDE6212,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6212","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.2.1.2.4.2","PAMPA":"-6.13","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.68","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'L', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6212","TPSA":"253.04","T_PAMPA":"11.29","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":543,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6213,PEPTIDE6213,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6213","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.2.1.4.2.2","PAMPA":"-6.1","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.23","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'L', 'Me_dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6214,PEPTIDE6214,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6214","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_16.2.2.2.1.2","PAMPA":"-7.44","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"95.56","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'dL', 'dL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6215,PEPTIDE6215,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6215","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_16.2.2.2.2.2","PAMPA":"-8.52","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-8.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"103.98","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"177.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"176.0","HELM":"PEPTIDE6216{[ac-].[dP].[Me_dL].T.[dL].[dL].[dL].[meA].[dL].[dP]}$PEPTIDE6216,PEPTIDE6216,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6216{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6216,PEPTIDE6216,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6216","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.2.2.2.3.2","PAMPA":"-6.34","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'dL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6216","TPSA":"253.04","T_PAMPA":"7.04","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":547,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6217,PEPTIDE6217,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6217","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.2.2.2.4.2","PAMPA":"-6.66","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.41","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6217","TPSA":"253.04","T_PAMPA":"3.47","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":548,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"183.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"182.0","HELM":"PEPTIDE6218{[ac-].[dP].[Me_dL].T.[dL].[dL].[meL].[meA].[dL].[dP]}$PEPTIDE6218,PEPTIDE6218,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6218{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6218,PEPTIDE6218,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6218","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.2.2.3.3.2","PAMPA":"-6.27","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.27","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"90.3","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6218","TPSA":"244.25","T_PAMPA":"8.22","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":549,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6219,PEPTIDE6219,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6219","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.2.2.4.4.2","PAMPA":"-6.08","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.08","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'dL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.724859375","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.895905973","BCUT2D_MRHI":"-1.89e-16","BCUT2D_MRLOW":"-1.136014557","BCUT2D_MWHI":"3.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.018031639","BertzCT":"5531.252351","CHCl3_3DPSA":"176.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"174.0","HELM":"PEPTIDE6220{[ac-].[dP].[Me_dL].T.[dL].[meL].L.A.[dL].[dP]}$PEPTIDE6220,PEPTIDE6220,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6220{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6220,PEPTIDE6220,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6220","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.2.3.1.1.2","PAMPA":"-6.53","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"89.24","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'meL', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6220","TPSA":"253.04","T_PAMPA":"4.56","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":551,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6221,PEPTIDE6221,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6221","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.2.3.1.4.2","PAMPA":"-5.86","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.5","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'meL', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6222,PEPTIDE6222,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6222","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.2.4.1.1.2","PAMPA":"-5.93","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"92.62","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6222","TPSA":"253.04","T_PAMPA":"17.11","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":553,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6223,PEPTIDE6223,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6223","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.2.4.2.2.2","PAMPA":"-7.15","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.78","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"170.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"176.0","HELM":"PEPTIDE6224{[ac-].[dP].[Me_dL].T.[dL].[Me_dL].[dL].[meA].[dL].[dP]}$PEPTIDE6224,PEPTIDE6224,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6224{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6224,PEPTIDE6224,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6224","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.2.4.2.3.2","PAMPA":"-5.94","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.91","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6224","TPSA":"244.25","T_PAMPA":"16.86","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":555,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6225,PEPTIDE6225,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6225","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.2.4.2.4.2","PAMPA":"-6.18","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.23","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6225","TPSA":"244.25","T_PAMPA":"10.11","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":556,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"154.0","HELM":"PEPTIDE6226{[ac-].[dP].[Me_dL].T.[dL].[Me_dL].[meL].[meA].[dL].[dP]}$PEPTIDE6226,PEPTIDE6226,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6226{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6226,PEPTIDE6226,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6226","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.2.4.3.3.2","PAMPA":"-5.16","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.16","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.14","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6226","TPSA":"235.46","T_PAMPA":"67.0","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":557,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"160.0","HELM":"PEPTIDE6227{[ac-].[dP].[Me_dL].T.[dL].[Me_dL].[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE6227,PEPTIDE6227,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6227{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6227,PEPTIDE6227,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6227","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.2.4.4.4.2","PAMPA":"-5.44","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"37.05","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6228,PEPTIDE6228,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6228","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.3.1.1.1.2","PAMPA":"-8.7","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-8.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"112.58","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'L', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6228","TPSA":"253.04","T_PAMPA":"0.0","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":559,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6229,PEPTIDE6229,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6229","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.3.1.1.2.2","PAMPA":"-6.95","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.95","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"103.1","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'L', 'L', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6229","TPSA":"253.04","T_PAMPA":"2.0","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":560,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"158.0","HELM":"PEPTIDE6230{[ac-].[dP].[Me_dL].T.[meL].L.[meL].A.[dL].[dP]}$PEPTIDE6230,PEPTIDE6230,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6230{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6230,PEPTIDE6230,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6230","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.3.1.3.1.2","PAMPA":"-6.63","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'L', 'meL', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6230","TPSA":"244.25","T_PAMPA":"3.64","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":561,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"165.0","HELM":"PEPTIDE6231{[ac-].[dP].[Me_dL].T.[meL].L.[meL].[meA].[dL].[dP]}$PEPTIDE6231,PEPTIDE6231,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6231{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6231,PEPTIDE6231,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6231","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.3.1.3.3.2","PAMPA":"-5.93","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"90.62","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'L', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6231","TPSA":"235.46","T_PAMPA":"17.25","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":562,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"161.0","HELM":"PEPTIDE6232{[ac-].[dP].[Me_dL].T.[meL].L.[meL].[Me_dA].[dL].[dP]}$PEPTIDE6232,PEPTIDE6232,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6232{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6232,PEPTIDE6232,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6232","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.3.1.3.4.2","PAMPA":"-5.25","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"32.61","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'L', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6232","TPSA":"235.46","T_PAMPA":"60.0","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":563,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"167.0","HELM":"PEPTIDE6233{[ac-].[dP].[Me_dL].T.[meL].[dL].[dL].[dA].[dL].[dP]}$PEPTIDE6233,PEPTIDE6233,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6233{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6233,PEPTIDE6233,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6233","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.3.2.2.2.2","PAMPA":"-7.22","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"94.49","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'dL', 'dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"156.0","HELM":"PEPTIDE6234{[ac-].[dP].[Me_dL].T.[meL].[dL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE6234,PEPTIDE6234,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6234{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6234,PEPTIDE6234,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6234","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.3.2.2.4.2","PAMPA":"-6.17","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.85","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6234","TPSA":"244.25","T_PAMPA":"10.28","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":565,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6235,PEPTIDE6235,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6235","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.3.3.1.3.2","PAMPA":"-5.26","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.26","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'meL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6235","TPSA":"235.46","T_PAMPA":"58.51","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":566,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.99e-16","BCUT2D_CHGLO":"-2.732208957","BCUT2D_LOGPHI":"-3.72e-16","BCUT2D_LOGPLOW":"-2.888510242","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.136171018","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.112428343","BertzCT":"5643.16084","CHCl3_3DPSA":"177.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.986111111","FractionCSP3":"0.807692308","H2O_3DPSA":"178.0","HELM":"PEPTIDE6236{[ac-].[dP].[Me_dL].T.[meL].[meL].[dL].[dA].[dL].[dP]}$PEPTIDE6236,PEPTIDE6236,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6236{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6236,PEPTIDE6236,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6236","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.3.3.2.2.2","PAMPA":"-5.82","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.93","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'meL', 'dL', 'dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6236","TPSA":"244.25","T_PAMPA":"21.7","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":567,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"159.0","HELM":"PEPTIDE6237{[ac-].[dP].[Me_dL].T.[meL].[meL].[dL].[meA].[dL].[dP]}$PEPTIDE6237,PEPTIDE6237,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6237{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6237,PEPTIDE6237,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6237","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.3.3.2.3.2","PAMPA":"-5.63","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.18","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'meL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6237","TPSA":"235.46","T_PAMPA":"31.21","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":568,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"150.0","HELM":"PEPTIDE6238{[ac-].[dP].[Me_dL].T.[meL].[meL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE6238,PEPTIDE6238,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6238{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6238,PEPTIDE6238,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6238","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.3.3.2.4.2","PAMPA":"-5.63","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.11","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'meL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6238","TPSA":"235.46","T_PAMPA":"31.24","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":569,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"149.0","HELM":"PEPTIDE6239{[ac-].[dP].[Me_dL].T.[meL].[meL].[Me_dL].[meA].[dL].[dP]}$PEPTIDE6239,PEPTIDE6239,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6239{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6239,PEPTIDE6239,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6239","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_16.3.3.4.3.2","PAMPA":"-5.09","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"38.9","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'meL', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6239","TPSA":"226.67","T_PAMPA":"72.51","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":570,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"167.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"160.0","HELM":"PEPTIDE6240{[ac-].[dP].[Me_dL].T.[meL].[meL].[Me_dL].[Me_dA].[dL].[dP]}$PEPTIDE6240,PEPTIDE6240,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6240{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6240,PEPTIDE6240,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6240","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_16.3.3.4.4.2","PAMPA":"-5.17","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"43.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'meL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6240","TPSA":"226.67","T_PAMPA":"66.18","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":571,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6241,PEPTIDE6241,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6241","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.3.4.1.3.2","PAMPA":"-5.06","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.31","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'Me_dL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6241","TPSA":"235.46","T_PAMPA":"75.32","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":572,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"151.0","HELM":"PEPTIDE6242{[ac-].[dP].[Me_dL].T.[meL].[Me_dL].[dL].[meA].[dL].[dP]}$PEPTIDE6242,PEPTIDE6242,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6242{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6242,PEPTIDE6242,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6242","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.3.4.2.3.2","PAMPA":"-6.06","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.25","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'Me_dL', 'dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6242","TPSA":"235.46","T_PAMPA":"12.87","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":573,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"162.0","HELM":"PEPTIDE6243{[ac-].[dP].[Me_dL].T.[meL].[Me_dL].[meL].[meA].[dL].[dP]}$PEPTIDE6243,PEPTIDE6243,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6243{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6243,PEPTIDE6243,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6243","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_16.3.4.3.3.2","PAMPA":"-5.22","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"36.0","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'Me_dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6243","TPSA":"226.67","T_PAMPA":"61.48","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":574,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"128.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"133.0","HELM":"PEPTIDE6244{[ac-].[dP].[Me_dL].T.[meL].[Me_dL].[Me_dL].[meA].[dL].[dP]}$PEPTIDE6244,PEPTIDE6244,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6244{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6244,PEPTIDE6244,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6244","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_16.3.4.4.3.2","PAMPA":"-5.49","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.39","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'Me_dL', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6244","TPSA":"226.67","T_PAMPA":"40.63","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":575,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6245,PEPTIDE6245,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6245","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_16.3.4.4.4.2","PAMPA":"-5.28","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.61","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'Me_dL', 'Me_dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"164.0","HELM":"PEPTIDE6246{[ac-].[dP].[Me_dL].T.[Me_dL].L.[meL].[meA].[dL].[dP]}$PEPTIDE6246,PEPTIDE6246,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6246{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6246,PEPTIDE6246,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6246","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.4.1.3.3.2","PAMPA":"-6.01","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'L', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6246","TPSA":"235.46","T_PAMPA":"14.47","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":577,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6247,PEPTIDE6247,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6247","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_16.4.2.2.2.2","PAMPA":"-7.34","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"90.84","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6248,PEPTIDE6248,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6248","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.4.2.3.3.2","PAMPA":"-5.59","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'dL', 'meL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6248","TPSA":"235.46","T_PAMPA":"33.54","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":579,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6249,PEPTIDE6249,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6249","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.4.2.3.4.2","PAMPA":"-5.53","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.47","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'dL', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6250,PEPTIDE6250,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6250","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.4.3.1.1.2","PAMPA":"-5.93","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.18","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'meL', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6250","TPSA":"244.25","T_PAMPA":"17.26","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":581,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6251,PEPTIDE6251,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6251","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.4.3.1.3.2","PAMPA":"-5.02","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.02","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'meL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6251","TPSA":"235.46","T_PAMPA":"78.02","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":582,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"148.0","HELM":"PEPTIDE6252{[ac-].[dP].[Me_dL].T.[Me_dL].[meL].L.[Me_dA].[dL].[dP]}$PEPTIDE6252,PEPTIDE6252,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6252{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6252,PEPTIDE6252,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6252","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.4.3.1.4.2","PAMPA":"-5.92","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.36","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'meL', 'L', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6252","TPSA":"235.46","T_PAMPA":"17.64","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":583,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"161.0","HELM":"PEPTIDE6253{[ac-].[dP].[Me_dL].T.[Me_dL].[meL].[meL].[Me_dA].[dL].[dP]}$PEPTIDE6253,PEPTIDE6253,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6253{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6253,PEPTIDE6253,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6253","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_16.4.3.3.4.2","PAMPA":"-5.78","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.78","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.45","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'meL', 'meL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"163.0","HELM":"PEPTIDE6254{[ac-].[dP].[Me_dL].T.[Me_dL].[meL].[Me_dL].[meA].[dL].[dP]}$PEPTIDE6254,PEPTIDE6254,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6254{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6254,PEPTIDE6254,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6254","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_16.4.3.4.3.2","PAMPA":"-5.11","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"45.96","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'meL', 'Me_dL', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6254","TPSA":"226.67","T_PAMPA":"70.93","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":585,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6255,PEPTIDE6255,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6255","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_16.4.4.1.1.2","PAMPA":"-5.46","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"58.12","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'L', 'A', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"167.0","HELM":"PEPTIDE6256{[ac-].[dP].[Me_dL].T.[Me_dL].[Me_dL].L.[meA].[dL].[dP]}$PEPTIDE6256,PEPTIDE6256,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6256{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6256,PEPTIDE6256,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6256","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.4.4.1.3.2","PAMPA":"-4.98","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.98","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"37.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'L', 'meA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6256","TPSA":"235.46","T_PAMPA":"81.18","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":587,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"181.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"181.0","HELM":"PEPTIDE6257{[ac-].[dP].[Me_dL].T.[Me_dL].[Me_dL].[dL].[Me_dA].[dL].[dP]}$PEPTIDE6257,PEPTIDE6257,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6257{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6257,PEPTIDE6257,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6257","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_16.4.4.2.4.2","PAMPA":"-5.76","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.76","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.78","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'dL', 'Me_dA', 'dL', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6257","TPSA":"235.46","T_PAMPA":"24.33","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":588,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"183.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"178.0","HELM":"PEPTIDE6258{[ac-].P.[meL].T.L.L.[dL].[dA].L.[dP]}$PEPTIDE6258,PEPTIDE6258,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6258{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6258,PEPTIDE6258,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6258","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_2.1.1.2.2.1","PAMPA":"-6.7","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"106.6","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6258","TPSA":"261.83","T_PAMPA":"3.1","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":589,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6259,PEPTIDE6259,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6259","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_2.1.1.3.1.1","PAMPA":"-5.23","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.23","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.29","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6259","TPSA":"253.04","T_PAMPA":"59.86","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":590,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"184.0","HELM":"PEPTIDE6260{[ac-].P.[meL].T.L.[dL].[Me_dL].[meA].L.[dP]}$PEPTIDE6260,PEPTIDE6260,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6260{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6260,PEPTIDE6260,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6260","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.1.2.4.3.1","PAMPA":"-5.94","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.12","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6260","TPSA":"244.25","T_PAMPA":"16.55","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":591,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6261,PEPTIDE6261,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6261","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.1.3.1.3.1","PAMPA":"-6.03","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.03","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"104.21","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6261","TPSA":"244.25","T_PAMPA":"13.68","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":592,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6262,PEPTIDE6262,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6262","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_2.1.3.2.2.1","PAMPA":"-5.24","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"23.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6262","TPSA":"253.04","T_PAMPA":"61.0","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":593,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6263,PEPTIDE6263,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6263","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.1.3.2.3.1","PAMPA":"-5.66","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"11.18","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6263","TPSA":"244.25","T_PAMPA":"28.98","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":594,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"159.0","HELM":"PEPTIDE6264{[ac-].P.[meL].T.L.[meL].[dL].[Me_dA].L.[dP]}$PEPTIDE6264,PEPTIDE6264,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6264{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6264,PEPTIDE6264,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6264","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.1.3.2.4.1","PAMPA":"-5.02","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.02","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"51.61","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6264","TPSA":"244.25","T_PAMPA":"77.67","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":595,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6265,PEPTIDE6265,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6265","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.1.3.3.3.1","PAMPA":"-5.75","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.75","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6265","TPSA":"235.46","T_PAMPA":"24.39","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":596,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"150.0","HELM":"PEPTIDE6266{[ac-].P.[meL].T.L.[meL].[meL].[Me_dA].L.[dP]}$PEPTIDE6266,PEPTIDE6266,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6266{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6266,PEPTIDE6266,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6266","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.1.3.3.4.1","PAMPA":"-5.36","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"66.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6266","TPSA":"235.46","T_PAMPA":"49.57","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":597,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"185.0","HELM":"PEPTIDE6267{[ac-].P.[meL].T.L.[meL].[Me_dL].[dA].L.[dP]}$PEPTIDE6267,PEPTIDE6267,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6267{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6267,PEPTIDE6267,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6267","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.1.3.4.2.1","PAMPA":"-5.53","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"9.1","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6267","TPSA":"244.25","T_PAMPA":"36.99","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":598,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"164.0","HELM":"PEPTIDE6268{[ac-].P.[meL].T.L.[meL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6268,PEPTIDE6268,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6268{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6268,PEPTIDE6268,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6268","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.1.3.4.4.1","PAMPA":"-5.3","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.23","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6268","TPSA":"235.46","T_PAMPA":"54.5","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":599,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.724859375","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.895905973","BCUT2D_MRHI":"-1.89e-16","BCUT2D_MRLOW":"-1.136014557","BCUT2D_MWHI":"3.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.018031639","BertzCT":"5531.252351","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"179.0","HELM":"PEPTIDE6269{[ac-].P.[meL].T.L.[Me_dL].[dL].[dA].L.[dP]}$PEPTIDE6269,PEPTIDE6269,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6269{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6269,PEPTIDE6269,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6269","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_2.1.4.2.2.1","PAMPA":"-5.89","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.89","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'Me_dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6269","TPSA":"253.04","T_PAMPA":"18.3","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":600,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"198.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"187.0","HELM":"PEPTIDE6270{[ac-].P.[meL].T.L.[Me_dL].[dL].[Me_dA].L.[dP]}$PEPTIDE6270,PEPTIDE6270,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6270{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6270,PEPTIDE6270,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6270","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.1.4.2.4.1","PAMPA":"-5.17","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"71.47","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6270","TPSA":"244.25","T_PAMPA":"65.02","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":601,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6271,PEPTIDE6271,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6271","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.1.4.3.3.1","PAMPA":"-5.62","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.53","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6271","TPSA":"235.46","T_PAMPA":"31.56","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":602,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"147.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"147.0","HELM":"PEPTIDE6272{[ac-].P.[meL].T.L.[Me_dL].[meL].[Me_dA].L.[dP]}$PEPTIDE6272,PEPTIDE6272,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6272{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6272,PEPTIDE6272,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6272","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.1.4.3.4.1","PAMPA":"-5.72","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.93","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'Me_dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6272","TPSA":"235.46","T_PAMPA":"25.57","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":603,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"162.0","HELM":"PEPTIDE6273{[ac-].P.[meL].T.L.[Me_dL].[Me_dL].[dA].L.[dP]}$PEPTIDE6273,PEPTIDE6273,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6273{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6273,PEPTIDE6273,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6273","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.1.4.4.2.1","PAMPA":"-5.04","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.04","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"46.36","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'Me_dL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6273","TPSA":"244.25","T_PAMPA":"76.27","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":604,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"161.0","HELM":"PEPTIDE6274{[ac-].P.[meL].T.L.[Me_dL].[Me_dL].[meA].L.[dP]}$PEPTIDE6274,PEPTIDE6274,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6274{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6274,PEPTIDE6274,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6274","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.1.4.4.3.1","PAMPA":"-5.75","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.75","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.25","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'Me_dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6274","TPSA":"235.46","T_PAMPA":"24.24","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":605,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6275,PEPTIDE6275,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6275","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_2.2.1.1.3.1","PAMPA":"-6.43","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.71","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6276,PEPTIDE6276,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6276","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_2.2.1.2.2.1","PAMPA":"-6.88","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.88","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"106.67","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6276","TPSA":"261.83","T_PAMPA":"2.03","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":607,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6277,PEPTIDE6277,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6277","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_2.2.1.3.1.1","PAMPA":"-5.19","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"41.81","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6277","TPSA":"253.04","T_PAMPA":"63.44","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":608,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6278,PEPTIDE6278,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6278","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_2.2.1.4.1.1","PAMPA":"-5.21","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6278","TPSA":"253.04","T_PAMPA":"62.14","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":609,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6279,PEPTIDE6279,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6279","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_2.2.1.4.2.1","PAMPA":"-5.34","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"56.65","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6279","TPSA":"253.04","T_PAMPA":"51.27","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":610,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"182.0","HELM":"PEPTIDE6280{[ac-].P.[meL].T.[dL].L.[Me_dL].[meA].L.[dP]}$PEPTIDE6280,PEPTIDE6280,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6280{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6280,PEPTIDE6280,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6280","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.2.1.4.3.1","PAMPA":"-5.24","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"56.41","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6280","TPSA":"244.25","T_PAMPA":"59.57","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":611,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6281,PEPTIDE6281,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6281","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.2.1.4.4.1","PAMPA":"-5.39","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.26","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"185.0","HELM":"PEPTIDE6282{[ac-].P.[meL].T.[dL].[dL].[Me_dL].[meA].L.[dP]}$PEPTIDE6282,PEPTIDE6282,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6282{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6282,PEPTIDE6282,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6282","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.2.2.4.3.1","PAMPA":"-5.67","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.26","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6282","TPSA":"244.25","T_PAMPA":"28.5","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":613,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6283,PEPTIDE6283,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6283","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.2.3.1.3.1","PAMPA":"-5.6","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.93","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6283","TPSA":"244.25","T_PAMPA":"32.35","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":614,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"182.0","HELM":"PEPTIDE6284{[ac-].P.[meL].T.[dL].[meL].[dL].[Me_dA].L.[dP]}$PEPTIDE6284,PEPTIDE6284,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6284{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6284,PEPTIDE6284,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6284","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.2.3.2.4.1","PAMPA":"-5.03","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.03","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.38","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6284","TPSA":"244.25","T_PAMPA":"77.06","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":615,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6285,PEPTIDE6285,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6285","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.2.3.3.1.1","PAMPA":"-5.22","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"36.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6285","TPSA":"244.25","T_PAMPA":"61.29","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":616,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"156.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"159.0","HELM":"PEPTIDE6286{[ac-].P.[meL].T.[dL].[meL].[Me_dL].A.L.[dP]}$PEPTIDE6286,PEPTIDE6286,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6286{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6286,PEPTIDE6286,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6286","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.2.3.4.1.1","PAMPA":"-5.22","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.83","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6286","TPSA":"244.25","T_PAMPA":"60.86","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":617,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6287,PEPTIDE6287,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6287","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.2.3.4.4.1","PAMPA":"-5.2","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"33.46","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6288,PEPTIDE6288,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6288","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.2.4.1.3.1","PAMPA":"-5.11","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.2","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6288","TPSA":"244.25","T_PAMPA":"70.55","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":619,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6289,PEPTIDE6289,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6289","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.2.4.2.3.1","PAMPA":"-5.22","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"34.47","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6289","TPSA":"244.25","T_PAMPA":"61.11","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":620,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"190.0","HELM":"PEPTIDE6290{[ac-].P.[meL].T.[dL].[Me_dL].[dL].[Me_dA].L.[dP]}$PEPTIDE6290,PEPTIDE6290,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6290{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6290,PEPTIDE6290,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6290","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.2.4.2.4.1","PAMPA":"-5.29","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.24","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6290","TPSA":"244.25","T_PAMPA":"55.29","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":621,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6291,PEPTIDE6291,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6291","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.2.4.4.1.1","PAMPA":"-5.67","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.33","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6291","TPSA":"244.25","T_PAMPA":"30.0","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":622,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"154.0","HELM":"PEPTIDE6292{[ac-].P.[meL].T.[meL].[dL].[meL].[meA].L.[dP]}$PEPTIDE6292,PEPTIDE6292,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6292{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6292,PEPTIDE6292,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6292","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.3.2.3.3.1","PAMPA":"-6.35","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"103.76","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6292","TPSA":"235.46","T_PAMPA":"6.71","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":623,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"166.0","HELM":"PEPTIDE6293{[ac-].P.[meL].T.[meL].[dL].[Me_dL].[meA].L.[dP]}$PEPTIDE6293,PEPTIDE6293,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6293{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6293,PEPTIDE6293,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6293","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.3.2.4.3.1","PAMPA":"-5.89","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"97.53","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6293","TPSA":"235.46","T_PAMPA":"18.2","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":624,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"160.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"160.0","HELM":"PEPTIDE6294{[ac-].P.[meL].T.[meL].[meL].[Me_dL].[meA].L.[dP]}$PEPTIDE6294,PEPTIDE6294,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6294{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6294,PEPTIDE6294,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6294","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_2.3.3.4.3.1","PAMPA":"-5.51","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6294","TPSA":"226.67","T_PAMPA":"38.16","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":625,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"162.0","HELM":"PEPTIDE6295{[ac-].P.[meL].T.[meL].[meL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6295,PEPTIDE6295,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6295{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6295,PEPTIDE6295,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6295","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_2.3.3.4.4.1","PAMPA":"-5.5","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.06","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6295","TPSA":"226.67","T_PAMPA":"39.21","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":626,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.99e-16","BCUT2D_CHGLO":"-2.732208957","BCUT2D_LOGPHI":"-3.72e-16","BCUT2D_LOGPLOW":"-2.888510242","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.136171018","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.112428343","BertzCT":"5643.16084","CHCl3_3DPSA":"177.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.986111111","FractionCSP3":"0.807692308","H2O_3DPSA":"179.0","HELM":"PEPTIDE6296{[ac-].P.[meL].T.[meL].[Me_dL].L.A.L.[dP]}$PEPTIDE6296,PEPTIDE6296,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6296{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6296,PEPTIDE6296,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6296","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.3.4.1.1.1","PAMPA":"-6.79","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.79","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"107.43","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6296","TPSA":"244.25","T_PAMPA":"2.5","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":627,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6297,PEPTIDE6297,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6297","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_2.3.4.3.3.1","PAMPA":"-5.49","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.39","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6297","TPSA":"226.67","T_PAMPA":"39.74","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":628,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"133.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"131.0","HELM":"PEPTIDE6298{[ac-].P.[meL].T.[meL].[Me_dL].[meL].[Me_dA].L.[dP]}$PEPTIDE6298,PEPTIDE6298,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6298{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6298,PEPTIDE6298,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6298","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_2.3.4.3.4.1","PAMPA":"-5.51","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.31","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6298","TPSA":"226.67","T_PAMPA":"38.08","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":629,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.76e-16","BCUT2D_CHGLO":"-2.738521589","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.884997934","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136337914","BCUT2D_MWHI":"2.4e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.184121476","BertzCT":"5755.362918","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.328767123","FpDensityMorgan3":"1.890410959","FractionCSP3":"0.811320755","H2O_3DPSA":"145.0","HELM":"PEPTIDE6299{[ac-].P.[meL].T.[meL].[Me_dL].[Me_dL].[dA].L.[dP]}$PEPTIDE6299,PEPTIDE6299,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6299{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6299,PEPTIDE6299,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6299","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.3.4.4.2.1","PAMPA":"-5.11","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.07","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6299","TPSA":"235.46","T_PAMPA":"69.9","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":630,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"137.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"129.0","HELM":"PEPTIDE6300{[ac-].P.[meL].T.[meL].[Me_dL].[Me_dL].[meA].L.[dP]}$PEPTIDE6300,PEPTIDE6300,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6300{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6300,PEPTIDE6300,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6300","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_2.3.4.4.3.1","PAMPA":"-5.93","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.17","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6300","TPSA":"226.67","T_PAMPA":"16.62","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":631,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"142.0","HELM":"PEPTIDE6301{[ac-].P.[meL].T.[Me_dL].L.[Me_dL].[meA].L.[dP]}$PEPTIDE6301,PEPTIDE6301,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6301{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6301,PEPTIDE6301,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6301","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.4.1.4.3.1","PAMPA":"-5.25","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.21","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'L', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6301","TPSA":"235.46","T_PAMPA":"58.26","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":632,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"161.0","HELM":"PEPTIDE6302{[ac-].P.[meL].T.[Me_dL].L.[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6302,PEPTIDE6302,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6302{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6302,PEPTIDE6302,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6302","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.4.1.4.4.1","PAMPA":"-5.59","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"84.23","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'L', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6302","TPSA":"235.46","T_PAMPA":"33.13","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":633,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"147.0","HELM":"PEPTIDE6303{[ac-].P.[meL].T.[Me_dL].[dL].[meL].[Me_dA].L.[dP]}$PEPTIDE6303,PEPTIDE6303,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6303{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6303,PEPTIDE6303,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6303","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.4.2.3.4.1","PAMPA":"-5.3","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.02","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6303","TPSA":"235.46","T_PAMPA":"54.63","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":634,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"176.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"181.0","HELM":"PEPTIDE6304{[ac-].P.[meL].T.[Me_dL].[dL].[Me_dL].A.L.[dP]}$PEPTIDE6304,PEPTIDE6304,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6304{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6304,PEPTIDE6304,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6304","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_2.4.2.4.1.1","PAMPA":"-6.96","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"94.71","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6304","TPSA":"244.25","T_PAMPA":"1.69","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":635,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"160.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"156.0","HELM":"PEPTIDE6305{[ac-].P.[meL].T.[Me_dL].[meL].L.[Me_dA].L.[dP]}$PEPTIDE6305,PEPTIDE6305,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6305{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6305,PEPTIDE6305,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6305","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.4.3.1.4.1","PAMPA":"-6.09","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.13","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6305","TPSA":"235.46","T_PAMPA":"12.05","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":636,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"142.0","HELM":"PEPTIDE6306{[ac-].P.[meL].T.[Me_dL].[meL].[meL].[meA].L.[dP]}$PEPTIDE6306,PEPTIDE6306,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6306{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6306,PEPTIDE6306,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6306","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_2.4.3.3.3.1","PAMPA":"-5.46","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.55","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6306","TPSA":"226.67","T_PAMPA":"41.86","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":637,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"136.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"150.0","HELM":"PEPTIDE6307{[ac-].P.[meL].T.[Me_dL].[meL].[meL].[Me_dA].L.[dP]}$PEPTIDE6307,PEPTIDE6307,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6307{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6307,PEPTIDE6307,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6307","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_2.4.3.3.4.1","PAMPA":"-5.29","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6307","TPSA":"226.67","T_PAMPA":"55.55","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":638,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"147.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"143.0","HELM":"PEPTIDE6308{[ac-].P.[meL].T.[Me_dL].[meL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6308,PEPTIDE6308,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6308{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6308,PEPTIDE6308,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6308","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_2.4.3.4.4.1","PAMPA":"-5.3","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.98","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6308","TPSA":"226.67","T_PAMPA":"54.18","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":639,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6309,PEPTIDE6309,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6309","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.4.4.1.4.1","PAMPA":"-5.57","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.57","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.05","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'Me_dL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6309","TPSA":"235.46","T_PAMPA":"34.32","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":640,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"173.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"171.0","HELM":"PEPTIDE6310{[ac-].P.[meL].T.[Me_dL].[Me_dL].[dL].[Me_dA].L.[dP]}$PEPTIDE6310,PEPTIDE6310,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6310{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6310,PEPTIDE6310,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6310","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_2.4.4.2.4.1","PAMPA":"-5.08","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.08","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"50.61","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6310","TPSA":"235.46","T_PAMPA":"73.1","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":641,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"215.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"202.0","HELM":"PEPTIDE6311{[ac-].[dP].[meL].T.L.L.L.A.L.P}$PEPTIDE6311,PEPTIDE6311,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6311{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6311,PEPTIDE6311,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6311","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_3.1.1.1.1.1","PAMPA":"-6.6","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"83.56","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'L', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6311","TPSA":"261.83","T_PAMPA":"3.88","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":642,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"199.0","HELM":"PEPTIDE6312{[ac-].[dP].[meL].T.L.L.L.[meA].L.P}$PEPTIDE6312,PEPTIDE6312,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6312{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6312,PEPTIDE6312,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6312","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_3.1.1.1.3.1","PAMPA":"-6.4","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.73","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6312","TPSA":"253.04","T_PAMPA":"6.0","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":643,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"186.0","HELM":"PEPTIDE6313{[ac-].[dP].[meL].T.L.L.L.[Me_dA].L.P}$PEPTIDE6313,PEPTIDE6313,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6313{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6313,PEPTIDE6313,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6313","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_3.1.1.1.4.1","PAMPA":"-6.04","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.04","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.15","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6313","TPSA":"253.04","T_PAMPA":"13.28","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":644,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"192.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"180.0","HELM":"PEPTIDE6314{[ac-].[dP].[meL].T.L.L.[dL].A.L.P}$PEPTIDE6314,PEPTIDE6314,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6314{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6314,PEPTIDE6314,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6314","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_3.1.1.2.1.1","PAMPA":"-6.84","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.84","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.81","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6314","TPSA":"261.83","T_PAMPA":"2.22","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":645,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"185.0","HELM":"PEPTIDE6315{[ac-].[dP].[meL].T.L.L.[dL].[meA].L.P}$PEPTIDE6315,PEPTIDE6315,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6315{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6315,PEPTIDE6315,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6315","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_3.1.1.2.3.1","PAMPA":"-5.74","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.74","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.43","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6315","TPSA":"253.04","T_PAMPA":"24.57","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":646,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"185.0","HELM":"PEPTIDE6316{[ac-].[dP].[meL].T.L.L.[meL].A.L.P}$PEPTIDE6316,PEPTIDE6316,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6316{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6316,PEPTIDE6316,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6316","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_3.1.1.3.1.1","PAMPA":"-6.09","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.6","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6316","TPSA":"253.04","T_PAMPA":"11.96","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":647,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6317,PEPTIDE6317,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6317","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.1.1.3.3.1","PAMPA":"-6.3","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.74","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6317","TPSA":"244.25","T_PAMPA":"7.58","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":648,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"184.0","HELM":"PEPTIDE6318{[ac-].[dP].[meL].T.L.L.[meL].[Me_dA].L.P}$PEPTIDE6318,PEPTIDE6318,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6318{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6318,PEPTIDE6318,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6318","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.1.1.3.4.1","PAMPA":"-5.84","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.84","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"74.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6318","TPSA":"244.25","T_PAMPA":"20.27","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":649,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"179.0","HELM":"PEPTIDE6319{[ac-].[dP].[meL].T.L.L.[Me_dL].A.L.P}$PEPTIDE6319,PEPTIDE6319,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6319{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6319,PEPTIDE6319,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6319","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_3.1.1.4.1.1","PAMPA":"-5.94","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.17","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6319","TPSA":"253.04","T_PAMPA":"16.41","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":650,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"164.0","HELM":"PEPTIDE6320{[ac-].[dP].[meL].T.L.L.[Me_dL].[meA].L.P}$PEPTIDE6320,PEPTIDE6320,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6320{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6320,PEPTIDE6320,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6320","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.1.1.4.3.1","PAMPA":"-6.11","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.67","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6320","TPSA":"244.25","T_PAMPA":"11.37","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":651,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"178.0","HELM":"PEPTIDE6321{[ac-].[dP].[meL].T.L.L.[Me_dL].[Me_dA].L.P}$PEPTIDE6321,PEPTIDE6321,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6321{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6321,PEPTIDE6321,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6321","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.1.1.4.4.1","PAMPA":"-5.68","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.76","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/P/\">P</a>}$PEPTIDE6322,PEPTIDE6322,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6322","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_3.1.2.1.1.1","PAMPA":"-7.1","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.74","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'dL', 'L', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6322","TPSA":"261.83","T_PAMPA":"1.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":653,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6323,PEPTIDE6323,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6323","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_3.1.2.2.1.1","PAMPA":"-7.02","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.02","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"98.72","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'dL', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"199.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"205.0","HELM":"PEPTIDE6324{[ac-].[dP].[meL].T.L.[dL].[dL].[dA].L.P}$PEPTIDE6324,PEPTIDE6324,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6324{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6324,PEPTIDE6324,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6324","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_3.1.2.2.2.1","PAMPA":"-7.0","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"92.26","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'dL', 'dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6324","TPSA":"261.83","T_PAMPA":"2.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":655,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"139.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"138.0","HELM":"PEPTIDE6325{[ac-].[dP].[meL].T.L.[dL].[meL].[meA].L.P}$PEPTIDE6325,PEPTIDE6325,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6325{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6325,PEPTIDE6325,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6325","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.1.2.3.3.1","PAMPA":"-5.95","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.95","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.55","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6326,PEPTIDE6326,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6326","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_3.1.2.4.1.1","PAMPA":"-6.85","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.81","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'dL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6326","TPSA":"253.04","T_PAMPA":"2.19","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":657,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6327,PEPTIDE6327,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6327","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.1.2.4.4.1","PAMPA":"-5.71","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.71","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"58.78","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6327","TPSA":"244.25","T_PAMPA":"26.24","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":658,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6328,PEPTIDE6328,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6328","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.1.3.3.1.1","PAMPA":"-6.7","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.82","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'meL', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6328","TPSA":"244.25","T_PAMPA":"3.0","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":659,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6329,PEPTIDE6329,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6329","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.1.3.3.3.1","PAMPA":"-5.35","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.82","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'meL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6329","TPSA":"235.46","T_PAMPA":"50.48","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":660,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"151.0","HELM":"PEPTIDE6330{[ac-].[dP].[meL].T.L.[meL].[meL].[Me_dA].L.P}$PEPTIDE6330,PEPTIDE6330,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6330{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6330,PEPTIDE6330,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6330","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.1.3.3.4.1","PAMPA":"-5.72","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.98","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'meL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6330","TPSA":"235.46","T_PAMPA":"25.93","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":661,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"171.0","HELM":"PEPTIDE6331{[ac-].[dP].[meL].T.L.[meL].[Me_dL].A.L.P}$PEPTIDE6331,PEPTIDE6331,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6331{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6331,PEPTIDE6331,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6331","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.1.3.4.1.1","PAMPA":"-6.68","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.49","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'meL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6331","TPSA":"244.25","T_PAMPA":"3.0","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":662,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6332,PEPTIDE6332,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6332","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_3.1.4.2.1.1","PAMPA":"-6.49","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.9","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'Me_dL', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6332","TPSA":"253.04","T_PAMPA":"4.9","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":663,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6333,PEPTIDE6333,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6333","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.1.4.3.4.1","PAMPA":"-5.45","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.45","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.29","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'Me_dL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6333","TPSA":"235.46","T_PAMPA":"42.7","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":664,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"167.0","HELM":"PEPTIDE6334{[ac-].[dP].[meL].T.L.[Me_dL].[Me_dL].[Me_dA].L.P}$PEPTIDE6334,PEPTIDE6334,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6334{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6334,PEPTIDE6334,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6334","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.1.4.4.4.1","PAMPA":"-5.9","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.9","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"83.15","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'Me_dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6334","TPSA":"235.46","T_PAMPA":"18.04","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":665,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"186.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"176.0","HELM":"PEPTIDE6335{[ac-].[dP].[meL].T.[dL].L.[meL].[meA].L.P}$PEPTIDE6335,PEPTIDE6335,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6335{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6335,PEPTIDE6335,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6335","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.2.1.3.3.1","PAMPA":"-5.6","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.86","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6335","TPSA":"244.25","T_PAMPA":"32.37","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":666,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"162.0","HELM":"PEPTIDE6336{[ac-].[dP].[meL].T.[dL].L.[meL].[Me_dA].L.P}$PEPTIDE6336,PEPTIDE6336,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6336{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6336,PEPTIDE6336,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6336","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.2.1.3.4.1","PAMPA":"-5.77","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.77","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.19","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6336","TPSA":"244.25","T_PAMPA":"23.16","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":667,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"164.0","HELM":"PEPTIDE6337{[ac-].[dP].[meL].T.[dL].L.[Me_dL].[meA].L.P}$PEPTIDE6337,PEPTIDE6337,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6337{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6337,PEPTIDE6337,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6337","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.2.1.4.3.1","PAMPA":"-5.6","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"32.84","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6337","TPSA":"244.25","T_PAMPA":"32.66","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":668,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"181.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"177.0","HELM":"PEPTIDE6338{[ac-].[dP].[meL].T.[dL].L.[Me_dL].[Me_dA].L.P}$PEPTIDE6338,PEPTIDE6338,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6338{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6338,PEPTIDE6338,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6338","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.2.1.4.4.1","PAMPA":"-5.62","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"32.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6338","TPSA":"244.25","T_PAMPA":"31.34","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":669,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"215.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"212.0","HELM":"PEPTIDE6339{[ac-].[dP].[meL].T.[dL].[dL].L.A.L.P}$PEPTIDE6339,PEPTIDE6339,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6339{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6339,PEPTIDE6339,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6339","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_3.2.2.1.1.1","PAMPA":"-6.53","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.75","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'L', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6341,PEPTIDE6341,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6341","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_3.2.2.4.1.1","PAMPA":"-5.93","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.34","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6342,PEPTIDE6342,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6342","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.2.2.4.3.1","PAMPA":"-5.82","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.97","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6342","TPSA":"244.25","T_PAMPA":"20.89","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":673,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6343,PEPTIDE6343,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6343","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.2.3.2.4.1","PAMPA":"-5.71","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.71","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"58.87","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6343","TPSA":"244.25","T_PAMPA":"26.18","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":674,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"169.0","HELM":"PEPTIDE6344{[ac-].[dP].[meL].T.[dL].[meL].[Me_dL].[meA].L.P}$PEPTIDE6344,PEPTIDE6344,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6344{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6344,PEPTIDE6344,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6344","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.2.3.4.3.1","PAMPA":"-5.37","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.37","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.05","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'meL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6344","TPSA":"235.46","T_PAMPA":"48.83","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":675,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.724859375","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.895905973","BCUT2D_MRHI":"-1.89e-16","BCUT2D_MRLOW":"-1.136014557","BCUT2D_MWHI":"3.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.018031639","BertzCT":"5531.252351","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"181.0","HELM":"PEPTIDE6345{[ac-].[dP].[meL].T.[dL].[Me_dL].[dL].A.L.P}$PEPTIDE6345,PEPTIDE6345,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6345{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6345,PEPTIDE6345,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6345","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_3.2.4.2.1.1","PAMPA":"-5.84","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.84","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.98","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6346,PEPTIDE6346,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6346","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.2.4.2.3.1","PAMPA":"-5.71","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.71","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"64.19","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6346","TPSA":"244.25","T_PAMPA":"26.13","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":677,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6347,PEPTIDE6347,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6347","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.2.4.3.3.1","PAMPA":"-5.3","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"41.03","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6347","TPSA":"235.46","T_PAMPA":"54.5","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":678,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"144.0","HELM":"PEPTIDE6348{[ac-].[dP].[meL].T.[dL].[Me_dL].[meL].[Me_dA].L.P}$PEPTIDE6348,PEPTIDE6348,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6348{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6348,PEPTIDE6348,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6348","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.2.4.3.4.1","PAMPA":"-5.3","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.75","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6348","TPSA":"235.46","T_PAMPA":"54.06","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":679,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"192.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"186.0","HELM":"PEPTIDE6349{[ac-].[dP].[meL].T.[dL].[Me_dL].[Me_dL].A.L.P}$PEPTIDE6349,PEPTIDE6349,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6349{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6349,PEPTIDE6349,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6349","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.2.4.4.1.1","PAMPA":"-6.74","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.74","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"84.77","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6349","TPSA":"244.25","T_PAMPA":"3.0","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":680,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"173.0","HELM":"PEPTIDE6350{[ac-].[dP].[meL].T.[dL].[Me_dL].[Me_dL].[meA].L.P}$PEPTIDE6350,PEPTIDE6350,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6350{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6350,PEPTIDE6350,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6350","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.2.4.4.3.1","PAMPA":"-5.31","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"45.1","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6350","TPSA":"235.46","T_PAMPA":"53.57","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":681,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6351,PEPTIDE6351,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6351","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.2.4.4.4.1","PAMPA":"-5.5","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.63","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6351","TPSA":"235.46","T_PAMPA":"38.93","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":682,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"167.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"163.0","HELM":"PEPTIDE6352{[ac-].[dP].[meL].T.[meL].L.L.[meA].L.P}$PEPTIDE6352,PEPTIDE6352,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6352{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6352,PEPTIDE6352,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6352","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.3.1.1.3.1","PAMPA":"-6.74","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.74","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.19","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6352","TPSA":"244.25","T_PAMPA":"2.84","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":683,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"173.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"148.0","HELM":"PEPTIDE6353{[ac-].[dP].[meL].T.[meL].L.[dL].[meA].L.P}$PEPTIDE6353,PEPTIDE6353,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6353{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6353,PEPTIDE6353,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6353","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.3.1.2.3.1","PAMPA":"-5.41","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"45.48","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6353","TPSA":"244.25","T_PAMPA":"45.83","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":684,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"164.0","HELM":"PEPTIDE6354{[ac-].[dP].[meL].T.[meL].L.[meL].A.L.P}$PEPTIDE6354,PEPTIDE6354,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6354{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6354,PEPTIDE6354,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6354","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.3.1.3.1.1","PAMPA":"-5.47","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"58.78","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6354","TPSA":"244.25","T_PAMPA":"41.11","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":685,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6355,PEPTIDE6355,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6355","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.3.1.3.3.1","PAMPA":"-5.63","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"56.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6355","TPSA":"235.46","T_PAMPA":"30.59","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":686,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"139.0","HELM":"PEPTIDE6356{[ac-].[dP].[meL].T.[meL].L.[Me_dL].[meA].L.P}$PEPTIDE6356,PEPTIDE6356,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6356{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6356,PEPTIDE6356,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6356","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.3.1.4.3.1","PAMPA":"-5.43","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"25.94","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6356","TPSA":"235.46","T_PAMPA":"43.83","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":687,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"204.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"199.0","HELM":"PEPTIDE6357{[ac-].[dP].[meL].T.[meL].[dL].L.A.L.P}$PEPTIDE6357,PEPTIDE6357,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6357{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6357,PEPTIDE6357,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6357","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_3.3.2.1.1.1","PAMPA":"-6.78","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.78","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.38","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'dL', 'L', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6357","TPSA":"253.04","T_PAMPA":"2.58","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":688,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"185.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"175.0","HELM":"PEPTIDE6358{[ac-].[dP].[meL].T.[meL].[dL].[meL].[meA].L.P}$PEPTIDE6358,PEPTIDE6358,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6358{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6358,PEPTIDE6358,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6358","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.3.2.3.3.1","PAMPA":"-5.61","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.61","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.86","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6358","TPSA":"235.46","T_PAMPA":"31.97","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":689,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"176.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"176.0","HELM":"PEPTIDE6359{[ac-].[dP].[meL].T.[meL].[dL].[Me_dL].[dA].L.P}$PEPTIDE6359,PEPTIDE6359,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6359{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6359,PEPTIDE6359,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6359","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.3.2.4.2.1","PAMPA":"-5.93","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.19","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'dL', 'Me_dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6359","TPSA":"244.25","T_PAMPA":"16.73","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":690,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"161.0","HELM":"PEPTIDE6360{[ac-].[dP].[meL].T.[meL].[meL].[Me_dL].[meA].L.P}$PEPTIDE6360,PEPTIDE6360,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6360{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6360,PEPTIDE6360,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6360","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_3.3.3.4.3.1","PAMPA":"-5.53","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"30.83","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'meL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6360","TPSA":"226.67","T_PAMPA":"37.0","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":691,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"159.0","HELM":"PEPTIDE6361{[ac-].[dP].[meL].T.[meL].[Me_dL].L.[Me_dA].L.P}$PEPTIDE6361,PEPTIDE6361,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6361{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6361,PEPTIDE6361,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6361","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.3.4.1.4.1","PAMPA":"-5.87","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.87","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.89","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6361","TPSA":"235.46","T_PAMPA":"19.17","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":692,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"156.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"150.0","HELM":"PEPTIDE6362{[ac-].[dP].[meL].T.[meL].[Me_dL].[dL].[meA].L.P}$PEPTIDE6362,PEPTIDE6362,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6362{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6362,PEPTIDE6362,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6362","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.3.4.2.3.1","PAMPA":"-5.82","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"67.65","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6362","TPSA":"235.46","T_PAMPA":"22.0","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":693,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"144.0","HELM":"PEPTIDE6363{[ac-].[dP].[meL].T.[meL].[Me_dL].[meL].[meA].L.P}$PEPTIDE6363,PEPTIDE6363,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6363{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6363,PEPTIDE6363,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6363","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_3.3.4.3.3.1","PAMPA":"-5.44","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"46.53","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6363","TPSA":"226.67","T_PAMPA":"43.52","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":694,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"146.0","HELM":"PEPTIDE6364{[ac-].[dP].[meL].T.[meL].[Me_dL].[meL].[Me_dA].L.P}$PEPTIDE6364,PEPTIDE6364,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6364{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6364,PEPTIDE6364,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6364","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_3.3.4.3.4.1","PAMPA":"-5.51","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"44.1","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6364","TPSA":"226.67","T_PAMPA":"38.59","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":695,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"156.0","HELM":"PEPTIDE6365{[ac-].[dP].[meL].T.[meL].[Me_dL].[Me_dL].[meA].L.P}$PEPTIDE6365,PEPTIDE6365,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6365{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6365,PEPTIDE6365,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6365","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_3.3.4.4.3.1","PAMPA":"-5.55","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.55","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.69","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6365","TPSA":"226.67","T_PAMPA":"35.84","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":696,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"142.0","HELM":"PEPTIDE6366{[ac-].[dP].[meL].T.[meL].[Me_dL].[Me_dL].[Me_dA].L.P}$PEPTIDE6366,PEPTIDE6366,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6366{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6366,PEPTIDE6366,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6366","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_3.3.4.4.4.1","PAMPA":"-5.95","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.95","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"90.63","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6366","TPSA":"226.67","T_PAMPA":"16.23","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":697,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6367,PEPTIDE6367,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6367","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_3.4.1.2.1.1","PAMPA":"-6.25","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.26","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'L', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"160.0","HELM":"PEPTIDE6368{[ac-].[dP].[meL].T.[Me_dL].L.[dL].[meA].L.P}$PEPTIDE6368,PEPTIDE6368,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6368{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6368,PEPTIDE6368,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6368","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.4.1.2.3.1","PAMPA":"-5.29","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"41.51","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'L', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6368","TPSA":"244.25","T_PAMPA":"54.98","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":699,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6369,PEPTIDE6369,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6369","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.4.1.2.4.1","PAMPA":"-5.22","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"51.17","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'L', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6369","TPSA":"244.25","T_PAMPA":"60.97","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":700,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"177.0","HELM":"PEPTIDE6370{[ac-].[dP].[meL].T.[Me_dL].L.[meL].A.L.P}$PEPTIDE6370,PEPTIDE6370,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6370{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6370,PEPTIDE6370,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6370","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.4.1.3.1.1","PAMPA":"-5.62","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"51.18","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'L', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6370","TPSA":"244.25","T_PAMPA":"31.18","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":701,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"170.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"168.0","HELM":"PEPTIDE6371{[ac-].[dP].[meL].T.[Me_dL].L.[meL].[meA].L.P}$PEPTIDE6371,PEPTIDE6371,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6371{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6371,PEPTIDE6371,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6371","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.4.1.3.3.1","PAMPA":"-5.35","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'L', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6371","TPSA":"235.46","T_PAMPA":"50.64","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":702,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"151.0","HELM":"PEPTIDE6372{[ac-].[dP].[meL].T.[Me_dL].L.[Me_dL].[meA].L.P}$PEPTIDE6372,PEPTIDE6372,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6372{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6372,PEPTIDE6372,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6372","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.4.1.4.3.1","PAMPA":"-5.41","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"38.29","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'L', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6372","TPSA":"235.46","T_PAMPA":"45.3","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":703,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"169.0","HELM":"PEPTIDE6373{[ac-].[dP].[meL].T.[Me_dL].L.[Me_dL].[Me_dA].L.P}$PEPTIDE6373,PEPTIDE6373,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6373{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6373,PEPTIDE6373,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6373","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.4.1.4.4.1","PAMPA":"-5.31","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.13","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'L', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"169.0","HELM":"PEPTIDE6374{[ac-].[dP].[meL].T.[Me_dL].[dL].L.[Me_dA].L.P}$PEPTIDE6374,PEPTIDE6374,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6374{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6374,PEPTIDE6374,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6374","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.4.2.1.4.1","PAMPA":"-5.76","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.76","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.66","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6374","TPSA":"244.25","T_PAMPA":"25.0","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":705,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6375,PEPTIDE6375,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6375","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_3.4.2.2.1.1","PAMPA":"-6.5","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.31","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/P/\">P</a>}$PEPTIDE6376,PEPTIDE6376,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6376","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_3.4.2.2.2.1","PAMPA":"-6.05","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.58","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6377,PEPTIDE6377,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6377","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.4.2.3.3.1","PAMPA":"-5.36","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.55","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6377","TPSA":"235.46","T_PAMPA":"49.71","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":708,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"171.0","HELM":"PEPTIDE6378{[ac-].[dP].[meL].T.[Me_dL].[dL].[Me_dL].A.L.P}$PEPTIDE6378,PEPTIDE6378,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6378{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6378,PEPTIDE6378,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6378","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.4.2.4.1.1","PAMPA":"-5.83","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.83","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.7","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6378","TPSA":"244.25","T_PAMPA":"20.45","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":709,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"181.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"168.0","HELM":"PEPTIDE6379{[ac-].[dP].[meL].T.[Me_dL].[dL].[Me_dL].[dA].L.P}$PEPTIDE6379,PEPTIDE6379,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6379{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6379,PEPTIDE6379,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6379","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_3.4.2.4.2.1","PAMPA":"-6.0","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.15","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'Me_dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6379","TPSA":"244.25","T_PAMPA":"14.41","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":710,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"175.0","HELM":"PEPTIDE6380{[ac-].[dP].[meL].T.[Me_dL].[dL].[Me_dL].[Me_dA].L.P}$PEPTIDE6380,PEPTIDE6380,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6380{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6380,PEPTIDE6380,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6380","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.4.2.4.4.1","PAMPA":"-5.26","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.26","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.51","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6380","TPSA":"235.46","T_PAMPA":"57.84","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":711,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"174.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"164.0","HELM":"PEPTIDE6381{[ac-].[dP].[meL].T.[Me_dL].[meL].L.[meA].L.P}$PEPTIDE6381,PEPTIDE6381,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6381{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6381,PEPTIDE6381,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6381","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.4.3.1.3.1","PAMPA":"-5.79","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.79","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.71","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6381","TPSA":"235.46","T_PAMPA":"22.51","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":712,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.76e-16","BCUT2D_CHGLO":"-2.738521589","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.884997934","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136337914","BCUT2D_MWHI":"2.4e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.184121476","BertzCT":"5755.362918","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.328767123","FpDensityMorgan3":"1.890410959","FractionCSP3":"0.811320755","H2O_3DPSA":"172.0","HELM":"PEPTIDE6382{[ac-].[dP].[meL].T.[Me_dL].[meL].[meL].A.L.P}$PEPTIDE6382,PEPTIDE6382,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6382{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6382,PEPTIDE6382,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6382","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.4.3.3.1.1","PAMPA":"-5.41","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"33.83","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6382","TPSA":"235.46","T_PAMPA":"45.78","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":713,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6383,PEPTIDE6383,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6383","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_3.4.3.3.3.1","PAMPA":"-5.46","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"38.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6383","TPSA":"226.67","T_PAMPA":"41.5","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":714,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"148.0","HELM":"PEPTIDE6384{[ac-].[dP].[meL].T.[Me_dL].[meL].[meL].[Me_dA].L.P}$PEPTIDE6384,PEPTIDE6384,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6384{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6384,PEPTIDE6384,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6384","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_3.4.3.3.4.1","PAMPA":"-5.32","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.82","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6384","TPSA":"226.67","T_PAMPA":"52.59","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":715,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"147.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"145.0","HELM":"PEPTIDE6385{[ac-].[dP].[meL].T.[Me_dL].[meL].[Me_dL].[Me_dA].L.P}$PEPTIDE6385,PEPTIDE6385,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6385{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6385,PEPTIDE6385,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6385","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_3.4.3.4.4.1","PAMPA":"-5.44","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"22.46","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6385","TPSA":"226.67","T_PAMPA":"43.68","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":716,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"166.0","HELM":"PEPTIDE6386{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].L.[Me_dA].L.P}$PEPTIDE6386,PEPTIDE6386,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6386{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6386,PEPTIDE6386,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6386","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.4.4.1.4.1","PAMPA":"-5.25","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6386","TPSA":"235.46","T_PAMPA":"58.49","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":717,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6387,PEPTIDE6387,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6387","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_3.4.4.2.4.1","PAMPA":"-5.29","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"46.06","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6387","TPSA":"235.46","T_PAMPA":"55.31","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":718,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"162.0","HELM":"PEPTIDE6388{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].[meL].[meA].L.P}$PEPTIDE6388,PEPTIDE6388,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6388{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6388,PEPTIDE6388,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6388","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_3.4.4.3.3.1","PAMPA":"-5.27","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.27","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"29.47","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6388","TPSA":"226.67","T_PAMPA":"56.44","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":719,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"154.0","HELM":"PEPTIDE6389{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].[meL].[Me_dA].L.P}$PEPTIDE6389,PEPTIDE6389,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6389{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6389,PEPTIDE6389,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6389","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_3.4.4.3.4.1","PAMPA":"-5.17","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"36.29","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6389","TPSA":"226.67","T_PAMPA":"64.98","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":720,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"147.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"149.0","HELM":"PEPTIDE6390{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].[Me_dL].[meA].L.P}$PEPTIDE6390,PEPTIDE6390,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6390{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6390,PEPTIDE6390,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6390","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_3.4.4.4.3.1","PAMPA":"-5.46","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"30.6","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6390","TPSA":"226.67","T_PAMPA":"42.18","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":721,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"138.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"145.0","HELM":"PEPTIDE6391{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].[Me_dL].[Me_dA].L.P}$PEPTIDE6391,PEPTIDE6391,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6391{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6391,PEPTIDE6391,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6391","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_3.4.4.4.4.1","PAMPA":"-5.09","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"19.98","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6391","TPSA":"226.67","T_PAMPA":"72.16","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":722,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"195.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"189.0","HELM":"PEPTIDE6392{[ac-].[dP].[meL].T.L.L.L.A.L.[dP]}$PEPTIDE6392,PEPTIDE6392,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6392{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6392,PEPTIDE6392,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6392","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_4.1.1.1.1.1","PAMPA":"-6.92","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.06","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6392","TPSA":"261.83","T_PAMPA":"1.87","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":723,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6393,PEPTIDE6393,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6393","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.1.1.1.3.1","PAMPA":"-6.43","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"89.72","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6393","TPSA":"253.04","T_PAMPA":"5.63","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":724,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"185.0","HELM":"PEPTIDE6394{[ac-].[dP].[meL].T.L.L.[dL].A.L.[dP]}$PEPTIDE6394,PEPTIDE6394,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6394{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6394,PEPTIDE6394,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6394","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_4.1.1.2.1.1","PAMPA":"-6.92","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"74.02","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6394","TPSA":"261.83","T_PAMPA":"2.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":725,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6395,PEPTIDE6395,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6395","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.1.1.3.3.1","PAMPA":"-6.54","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"91.13","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'L', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6395","TPSA":"244.25","T_PAMPA":"4.44","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":726,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"206.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"201.0","HELM":"PEPTIDE6396{[ac-].[dP].[meL].T.L.[dL].L.A.L.[dP]}$PEPTIDE6396,PEPTIDE6396,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6396{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6396,PEPTIDE6396,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6396","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_4.1.2.1.1.1","PAMPA":"-6.5","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"91.7","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'dL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6396","TPSA":"261.83","T_PAMPA":"4.8","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":727,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6397,PEPTIDE6397,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6397","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.1.2.1.4.1","PAMPA":"-6.17","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.24","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'dL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6398,PEPTIDE6398,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6398","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_4.1.2.2.1.1","PAMPA":"-7.01","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"91.65","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'dL', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6398","TPSA":"261.83","T_PAMPA":"1.53","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":729,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6399,PEPTIDE6399,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6399","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_4.1.2.2.2.1","PAMPA":"-6.36","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"91.84","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6400,PEPTIDE6400,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6400","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.1.2.3.1.1","PAMPA":"-5.86","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"90.76","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'dL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6400","TPSA":"253.04","T_PAMPA":"19.44","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":731,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6401,PEPTIDE6401,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6401","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.1.2.4.1.1","PAMPA":"-5.87","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.87","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"84.69","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'dL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6401","TPSA":"253.04","T_PAMPA":"19.08","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":732,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"155.0","HELM":"PEPTIDE6402{[ac-].[dP].[meL].T.L.[dL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6402,PEPTIDE6402,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6402{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6402,PEPTIDE6402,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6402","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.1.2.4.4.1","PAMPA":"-6.69","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.69","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6402","TPSA":"244.25","T_PAMPA":"3.15","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":733,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6403,PEPTIDE6403,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6403","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.1.3.1.3.1","PAMPA":"-5.27","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.27","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"83.64","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'meL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6403","TPSA":"244.25","T_PAMPA":"56.83","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":734,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"195.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"194.0","HELM":"PEPTIDE6404{[ac-].[dP].[meL].T.L.[meL].L.[Me_dA].L.[dP]}$PEPTIDE6404,PEPTIDE6404,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6404{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6404,PEPTIDE6404,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6404","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.1.3.1.4.1","PAMPA":"-5.45","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.45","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.32","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'meL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6404","TPSA":"244.25","T_PAMPA":"42.59","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":735,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6405,PEPTIDE6405,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6405","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.1.3.2.1.1","PAMPA":"-5.23","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.23","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"21.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'meL', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6405","TPSA":"253.04","T_PAMPA":"59.84","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":736,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.724859375","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.895905973","BCUT2D_MRHI":"-1.89e-16","BCUT2D_MRLOW":"-1.136014557","BCUT2D_MWHI":"3.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.018031639","BertzCT":"5531.252351","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"191.0","HELM":"PEPTIDE6406{[ac-].[dP].[meL].T.L.[meL].[dL].[dA].L.[dP]}$PEPTIDE6406,PEPTIDE6406,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6406{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6406,PEPTIDE6406,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6406","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.1.3.2.2.1","PAMPA":"-5.34","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.48","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'meL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6406","TPSA":"253.04","T_PAMPA":"51.43","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":737,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6407,PEPTIDE6407,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6407","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.1.3.2.4.1","PAMPA":"-5.16","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.16","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.25","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'meL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6407","TPSA":"244.25","T_PAMPA":"66.49","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":738,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"181.0","HELM":"PEPTIDE6408{[ac-].[dP].[meL].T.L.[meL].[meL].[meA].L.[dP]}$PEPTIDE6408,PEPTIDE6408,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6408{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6408,PEPTIDE6408,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6408","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.1.3.3.3.1","PAMPA":"-5.11","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'meL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6408","TPSA":"235.46","T_PAMPA":"70.43","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":739,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.724859375","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.895905973","BCUT2D_MRHI":"-1.89e-16","BCUT2D_MRLOW":"-1.136014557","BCUT2D_MWHI":"3.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.018031639","BertzCT":"5531.252351","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"188.0","HELM":"PEPTIDE6409{[ac-].[dP].[meL].T.L.[Me_dL].[dL].[dA].L.[dP]}$PEPTIDE6409,PEPTIDE6409,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6409{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6409,PEPTIDE6409,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6409","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.1.4.2.2.1","PAMPA":"-5.61","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.61","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.44","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'Me_dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6409","TPSA":"253.04","T_PAMPA":"31.77","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":740,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"164.0","HELM":"PEPTIDE6410{[ac-].[dP].[meL].T.L.[Me_dL].[dL].[Me_dA].L.[dP]}$PEPTIDE6410,PEPTIDE6410,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6410{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6410,PEPTIDE6410,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6410","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.1.4.2.4.1","PAMPA":"-5.05","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6410","TPSA":"244.25","T_PAMPA":"75.21","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":741,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"170.0","HELM":"PEPTIDE6411{[ac-].[dP].[meL].T.L.[Me_dL].[meL].A.L.[dP]}$PEPTIDE6411,PEPTIDE6411,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6411{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6411,PEPTIDE6411,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6411","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.1.4.3.1.1","PAMPA":"-5.58","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.85","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'Me_dL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6411","TPSA":"244.25","T_PAMPA":"33.67","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":742,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"154.0","HELM":"PEPTIDE6412{[ac-].[dP].[meL].T.L.[Me_dL].[meL].[meA].L.[dP]}$PEPTIDE6412,PEPTIDE6412,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6412{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6412,PEPTIDE6412,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6412","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.1.4.3.3.1","PAMPA":"-5.21","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"28.73","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6412","TPSA":"235.46","T_PAMPA":"61.68","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":743,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"155.0","HELM":"PEPTIDE6413{[ac-].[dP].[meL].T.L.[Me_dL].[meL].[Me_dA].L.[dP]}$PEPTIDE6413,PEPTIDE6413,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6413{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6413,PEPTIDE6413,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6413","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.1.4.3.4.1","PAMPA":"-5.13","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.44","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'Me_dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6413","TPSA":"235.46","T_PAMPA":"68.59","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":744,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"144.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"143.0","HELM":"PEPTIDE6414{[ac-].[dP].[meL].T.L.[Me_dL].[Me_dL].[meA].L.[dP]}$PEPTIDE6414,PEPTIDE6414,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6414{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6414,PEPTIDE6414,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6414","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.1.4.4.3.1","PAMPA":"-5.31","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"37.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'L', 'Me_dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6414","TPSA":"235.46","T_PAMPA":"53.12","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":745,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"191.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"196.0","HELM":"PEPTIDE6415{[ac-].[dP].[meL].T.[dL].L.L.A.L.[dP]}$PEPTIDE6415,PEPTIDE6415,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6415{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6415,PEPTIDE6415,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6415","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_4.2.1.1.1.1","PAMPA":"-6.97","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.97","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"71.97","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6416,PEPTIDE6416,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6416","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.2.1.1.3.1","PAMPA":"-5.93","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.28","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6416","TPSA":"253.04","T_PAMPA":"16.76","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":747,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6417,PEPTIDE6417,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6417","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.2.1.1.4.1","PAMPA":"-5.71","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.71","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6417","TPSA":"253.04","T_PAMPA":"26.11","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":748,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6418,PEPTIDE6418,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6418","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.2.1.3.1.1","PAMPA":"-5.39","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"40.75","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6418","TPSA":"253.04","T_PAMPA":"47.34","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":749,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6419,PEPTIDE6419,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6419","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.2.1.4.1.1","PAMPA":"-5.4","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.52","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6419","TPSA":"253.04","T_PAMPA":"46.03","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":750,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"201.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"201.0","HELM":"PEPTIDE6420{[ac-].[dP].[meL].T.[dL].L.[Me_dL].[dA].L.[dP]}$PEPTIDE6420,PEPTIDE6420,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6420{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6420,PEPTIDE6420,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6420","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.2.1.4.2.1","PAMPA":"-5.31","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"36.48","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6420","TPSA":"253.04","T_PAMPA":"53.59","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":751,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6421,PEPTIDE6421,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6421","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.2.1.4.3.1","PAMPA":"-5.28","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.01","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6421","TPSA":"244.25","T_PAMPA":"56.14","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":752,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"180.0","HELM":"PEPTIDE6422{[ac-].[dP].[meL].T.[dL].L.[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6422,PEPTIDE6422,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6422{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6422,PEPTIDE6422,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6422","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.2.1.4.4.1","PAMPA":"-5.57","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.57","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'L', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6422","TPSA":"244.25","T_PAMPA":"34.12","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":753,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"198.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"202.0","HELM":"PEPTIDE6423{[ac-].[dP].[meL].T.[dL].[dL].L.A.L.[dP]}$PEPTIDE6423,PEPTIDE6423,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6423{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6423,PEPTIDE6423,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6423","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"-6.3","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_4.2.2.1.1.1","PAMPA":"-7.21","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.55","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6424,PEPTIDE6424,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6424","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_4.2.2.2.2.1","PAMPA":"-6.71","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.71","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.29","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6424","TPSA":"261.83","T_PAMPA":"2.97","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":755,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6425,PEPTIDE6425,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6425","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.2.2.2.4.1","PAMPA":"-5.84","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.84","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.84","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6425","TPSA":"253.04","T_PAMPA":"20.32","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":756,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"154.0","HELM":"PEPTIDE6426{[ac-].[dP].[meL].T.[dL].[dL].[meL].[meA].L.[dP]}$PEPTIDE6426,PEPTIDE6426,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6426{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6426,PEPTIDE6426,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6426","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.2.2.3.3.1","PAMPA":"-5.58","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.98","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6426","TPSA":"244.25","T_PAMPA":"33.83","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":757,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6427,PEPTIDE6427,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6427","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.2.2.3.4.1","PAMPA":"-6.32","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6427","TPSA":"244.25","T_PAMPA":"7.24","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":758,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"207.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"169.0","HELM":"PEPTIDE6428{[ac-].[dP].[meL].T.[dL].[dL].[Me_dL].[dA].L.[dP]}$PEPTIDE6428,PEPTIDE6428,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6428{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6428,PEPTIDE6428,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6428","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.2.2.4.2.1","PAMPA":"-5.48","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.48","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'dL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6428","TPSA":"253.04","T_PAMPA":"40.3","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":759,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"166.0","HELM":"PEPTIDE6429{[ac-].[dP].[meL].T.[dL].[meL].L.[meA].L.[dP]}$PEPTIDE6429,PEPTIDE6429,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6429{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6429,PEPTIDE6429,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6429","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.2.3.1.3.1","PAMPA":"-5.18","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.79","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'meL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6429","TPSA":"244.25","T_PAMPA":"64.79","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":760,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"174.0","HELM":"PEPTIDE6430{[ac-].[dP].[meL].T.[dL].[meL].[dL].[Me_dA].L.[dP]}$PEPTIDE6430,PEPTIDE6430,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6430{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6430,PEPTIDE6430,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6430","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.2.3.2.4.1","PAMPA":"-5.17","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"27.81","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'meL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6430","TPSA":"244.25","T_PAMPA":"65.21","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":761,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"184.0","HELM":"PEPTIDE6431{[ac-].[dP].[meL].T.[dL].[meL].[meL].A.L.[dP]}$PEPTIDE6431,PEPTIDE6431,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6431{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6431,PEPTIDE6431,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6431","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.2.3.3.1.1","PAMPA":"-5.26","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.26","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"33.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'meL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6431","TPSA":"244.25","T_PAMPA":"57.91","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":762,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"169.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"164.0","HELM":"PEPTIDE6432{[ac-].[dP].[meL].T.[dL].[meL].[meL].[meA].L.[dP]}$PEPTIDE6432,PEPTIDE6432,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6432{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6432,PEPTIDE6432,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6432","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.2.3.3.3.1","PAMPA":"-5.85","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'meL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6432","TPSA":"235.46","T_PAMPA":"19.99","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":763,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"157.0","HELM":"PEPTIDE6433{[ac-].[dP].[meL].T.[dL].[meL].[Me_dL].[meA].L.[dP]}$PEPTIDE6433,PEPTIDE6433,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6433{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6433,PEPTIDE6433,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6433","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.2.3.4.3.1","PAMPA":"-5.66","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"18.43","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'meL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6433","TPSA":"235.46","T_PAMPA":"29.18","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":764,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"162.0","HELM":"PEPTIDE6434{[ac-].[dP].[meL].T.[dL].[meL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6434,PEPTIDE6434,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6434{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6434,PEPTIDE6434,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6434","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.2.3.4.4.1","PAMPA":"-5.22","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"34.91","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6434","TPSA":"235.46","T_PAMPA":"60.84","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":765,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.724859375","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.895905973","BCUT2D_MRHI":"-1.89e-16","BCUT2D_MRLOW":"-1.136014557","BCUT2D_MWHI":"3.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.018031639","BertzCT":"5531.252351","CHCl3_3DPSA":"202.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"197.0","HELM":"PEPTIDE6435{[ac-].[dP].[meL].T.[dL].[Me_dL].L.A.L.[dP]}$PEPTIDE6435,PEPTIDE6435,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6435{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6435,PEPTIDE6435,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6435","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.2.4.1.1.1","PAMPA":"-5.93","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.14","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6435","TPSA":"253.04","T_PAMPA":"16.84","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":766,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"181.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"175.0","HELM":"PEPTIDE6436{[ac-].[dP].[meL].T.[dL].[Me_dL].L.[meA].L.[dP]}$PEPTIDE6436,PEPTIDE6436,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6436{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6436,PEPTIDE6436,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6436","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.2.4.1.3.1","PAMPA":"-5.28","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"30.85","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6436","TPSA":"244.25","T_PAMPA":"55.69","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":767,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6437,PEPTIDE6437,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6437","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.2.4.2.4.1","PAMPA":"-5.07","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.07","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"40.86","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6437","TPSA":"244.25","T_PAMPA":"73.98","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":768,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"147.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"146.0","HELM":"PEPTIDE6438{[ac-].[dP].[meL].T.[dL].[Me_dL].[meL].[meA].L.[dP]}$PEPTIDE6438,PEPTIDE6438,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6438{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6438,PEPTIDE6438,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6438","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.2.4.3.3.1","PAMPA":"-5.28","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.68","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6438","TPSA":"235.46","T_PAMPA":"56.15","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":769,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"170.0","HELM":"PEPTIDE6439{[ac-].[dP].[meL].T.[dL].[Me_dL].[Me_dL].[dA].L.[dP]}$PEPTIDE6439,PEPTIDE6439,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6439{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6439,PEPTIDE6439,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6439","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.2.4.4.2.1","PAMPA":"-5.56","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.56","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.38","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'dL', 'Me_dL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6439","TPSA":"244.25","T_PAMPA":"34.91","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":770,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"190.0","HELM":"PEPTIDE6440{[ac-].[dP].[meL].T.[meL].L.L.A.L.[dP]}$PEPTIDE6440,PEPTIDE6440,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6440{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6440,PEPTIDE6440,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6440","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.3.1.1.1.1","PAMPA":"-7.29","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.38","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6440","TPSA":"253.04","T_PAMPA":"0.8","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":771,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6441,PEPTIDE6441,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6441","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.3.1.1.3.1","PAMPA":"-6.36","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"91.57","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6441","TPSA":"244.25","T_PAMPA":"6.6","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":772,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"199.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"190.0","HELM":"PEPTIDE6442{[ac-].[dP].[meL].T.[meL].L.[meL].A.L.[dP]}$PEPTIDE6442,PEPTIDE6442,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6442{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6442,PEPTIDE6442,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6442","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.3.1.3.1.1","PAMPA":"-5.85","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.18","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6442","TPSA":"244.25","T_PAMPA":"19.7","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":773,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6443,PEPTIDE6443,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6443","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.3.1.3.3.1","PAMPA":"-5.62","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.77","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'L', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6443","TPSA":"235.46","T_PAMPA":"31.18","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":774,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"159.0","HELM":"PEPTIDE6444{[ac-].[dP].[meL].T.[meL].[dL].L.A.L.[dP]}$PEPTIDE6444,PEPTIDE6444,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6444{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6444,PEPTIDE6444,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6444","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.3.2.1.1.1","PAMPA":"-7.06","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"94.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'dL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6444","TPSA":"253.04","T_PAMPA":"1.36","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":775,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6445,PEPTIDE6445,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6445","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.3.2.2.1.1","PAMPA":"-6.63","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"91.06","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'dL', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6445","TPSA":"253.04","T_PAMPA":"3.64","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":776,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"153.0","HELM":"PEPTIDE6446{[ac-].[dP].[meL].T.[meL].[dL].[dL].[Me_dA].L.[dP]}$PEPTIDE6446,PEPTIDE6446,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6446{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6446,PEPTIDE6446,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6446","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.3.2.2.4.1","PAMPA":"-5.39","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.18","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6446","TPSA":"244.25","T_PAMPA":"47.47","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":777,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6447,PEPTIDE6447,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6447","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.3.2.3.3.1","PAMPA":"-5.66","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.3","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6447","TPSA":"235.46","T_PAMPA":"29.16","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":778,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"180.0","HELM":"PEPTIDE6448{[ac-].[dP].[meL].T.[meL].[dL].[Me_dL].[meA].L.[dP]}$PEPTIDE6448,PEPTIDE6448,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6448{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6448,PEPTIDE6448,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6448","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.3.2.4.3.1","PAMPA":"-5.44","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6448","TPSA":"235.46","T_PAMPA":"43.19","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":779,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.99e-16","BCUT2D_CHGLO":"-2.732208957","BCUT2D_LOGPHI":"-3.72e-16","BCUT2D_LOGPLOW":"-2.888510242","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.136171018","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.112428343","BertzCT":"5643.16084","CHCl3_3DPSA":"156.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.986111111","FractionCSP3":"0.807692308","H2O_3DPSA":"156.0","HELM":"PEPTIDE6449{[ac-].[dP].[meL].T.[meL].[meL].L.A.L.[dP]}$PEPTIDE6449,PEPTIDE6449,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6449{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6449,PEPTIDE6449,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6449","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.3.3.1.1.1","PAMPA":"-6.61","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.61","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"95.58","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'meL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6449","TPSA":"244.25","T_PAMPA":"3.73","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":780,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"160.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"148.0","HELM":"PEPTIDE6450{[ac-].[dP].[meL].T.[meL].[meL].L.[Me_dA].L.[dP]}$PEPTIDE6450,PEPTIDE6450,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6450{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6450,PEPTIDE6450,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6450","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.3.3.1.4.1","PAMPA":"-5.41","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"19.06","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'meL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6450","TPSA":"235.46","T_PAMPA":"45.53","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":781,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.76e-16","BCUT2D_CHGLO":"-2.738521589","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.884997934","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136337914","BCUT2D_MWHI":"2.4e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.184121476","BertzCT":"5755.362918","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.328767123","FpDensityMorgan3":"1.890410959","FractionCSP3":"0.811320755","H2O_3DPSA":"172.0","HELM":"PEPTIDE6451{[ac-].[dP].[meL].T.[meL].[meL].[meL].A.L.[dP]}$PEPTIDE6451,PEPTIDE6451,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6451{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6451,PEPTIDE6451,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6451","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.3.3.3.1.1","PAMPA":"-5.56","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.56","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.29","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'meL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6451","TPSA":"235.46","T_PAMPA":"35.24","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":782,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"170.0","HELM":"PEPTIDE6452{[ac-].[dP].[meL].T.[meL].[meL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6452,PEPTIDE6452,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6452{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6452,PEPTIDE6452,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6452","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_4.3.3.4.4.1","PAMPA":"-5.05","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.9","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6452","TPSA":"226.67","T_PAMPA":"75.18","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":783,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6453,PEPTIDE6453,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6453","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_4.3.4.3.3.1","PAMPA":"-6.09","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"12.26","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6453","TPSA":"226.67","T_PAMPA":"11.81","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":784,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"156.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"166.0","HELM":"PEPTIDE6454{[ac-].[dP].[meL].T.[meL].[Me_dL].[meL].[Me_dA].L.[dP]}$PEPTIDE6454,PEPTIDE6454,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6454{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6454,PEPTIDE6454,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6454","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_4.3.4.3.4.1","PAMPA":"-5.35","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.69","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6454","TPSA":"226.67","T_PAMPA":"50.61","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":785,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6455,PEPTIDE6455,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6455","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_4.3.4.4.3.1","PAMPA":"-5.42","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.42","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.01","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'meL', 'Me_dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6455","TPSA":"226.67","T_PAMPA":"45.01","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":786,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"147.0","HELM":"PEPTIDE6456{[ac-].[dP].[meL].T.[Me_dL].L.[meL].[Me_dA].L.[dP]}$PEPTIDE6456,PEPTIDE6456,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6456{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6456,PEPTIDE6456,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6456","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.4.1.3.4.1","PAMPA":"-5.17","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.35","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'L', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6456","TPSA":"235.46","T_PAMPA":"65.61","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":787,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"160.0","HELM":"PEPTIDE6457{[ac-].[dP].[meL].T.[Me_dL].L.[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6457,PEPTIDE6457,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6457{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6457,PEPTIDE6457,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6457","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.4.1.4.4.1","PAMPA":"-5.67","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"67.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'L', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6457","TPSA":"235.46","T_PAMPA":"28.47","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":788,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"218.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"213.0","HELM":"PEPTIDE6458{[ac-].[dP].[meL].T.[Me_dL].[dL].L.A.L.[dP]}$PEPTIDE6458,PEPTIDE6458,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6458{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6458,PEPTIDE6458,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6458","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.4.2.1.1.1","PAMPA":"-6.87","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.87","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.74","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6458","TPSA":"253.04","T_PAMPA":"2.11","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":789,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6459,PEPTIDE6459,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6459","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.4.2.1.4.1","PAMPA":"-6.18","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.07","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6459","TPSA":"244.25","T_PAMPA":"9.74","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":790,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6460,PEPTIDE6460,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6460","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_4.4.2.2.1.1","PAMPA":"-6.14","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.14","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"89.87","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6460","TPSA":"253.04","T_PAMPA":"10.82","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":791,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6461,PEPTIDE6461,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6461","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.4.2.4.1.1","PAMPA":"-6.35","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.52","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6461","TPSA":"244.25","T_PAMPA":"6.74","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":792,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"151.0","HELM":"PEPTIDE6462{[ac-].[dP].[meL].T.[Me_dL].[dL].[Me_dL].[dA].L.[dP]}$PEPTIDE6462,PEPTIDE6462,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6462{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6462,PEPTIDE6462,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6462","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_4.4.2.4.2.1","PAMPA":"-5.79","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.79","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"71.83","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'dL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6462","TPSA":"244.25","T_PAMPA":"22.5","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":793,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"150.0","HELM":"PEPTIDE6463{[ac-].[dP].[meL].T.[Me_dL].[meL].L.[Me_dA].L.[dP]}$PEPTIDE6463,PEPTIDE6463,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6463{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6463,PEPTIDE6463,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6463","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.4.3.1.4.1","PAMPA":"-6.01","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"58.37","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6463","TPSA":"235.46","T_PAMPA":"14.07","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":794,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"167.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"162.0","HELM":"PEPTIDE6464{[ac-].[dP].[meL].T.[Me_dL].[meL].[dL].[meA].L.[dP]}$PEPTIDE6464,PEPTIDE6464,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6464{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6464,PEPTIDE6464,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6464","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.4.3.2.3.1","PAMPA":"-5.58","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"14.52","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6464","TPSA":"235.46","T_PAMPA":"33.64","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":795,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"158.0","HELM":"PEPTIDE6465{[ac-].[dP].[meL].T.[Me_dL].[meL].[dL].[Me_dA].L.[dP]}$PEPTIDE6465,PEPTIDE6465,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6465{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6465,PEPTIDE6465,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6465","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.4.3.2.4.1","PAMPA":"-5.03","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.03","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"36.67","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6465","TPSA":"235.46","T_PAMPA":"77.05","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":796,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.76e-16","BCUT2D_CHGLO":"-2.738521589","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.884997934","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136337914","BCUT2D_MWHI":"2.4e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.184121476","BertzCT":"5755.362918","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.328767123","FpDensityMorgan3":"1.890410959","FractionCSP3":"0.811320755","H2O_3DPSA":"147.0","HELM":"PEPTIDE6466{[ac-].[dP].[meL].T.[Me_dL].[meL].[Me_dL].A.L.[dP]}$PEPTIDE6466,PEPTIDE6466,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6466{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6466,PEPTIDE6466,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6466","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.4.3.4.1.1","PAMPA":"-5.14","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.14","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"44.51","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6466","TPSA":"235.46","T_PAMPA":"67.58","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":797,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6467,PEPTIDE6467,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6467","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_4.4.3.4.3.1","PAMPA":"-6.1","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"13.46","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6467","TPSA":"226.67","T_PAMPA":"11.74","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":798,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"153.0","HELM":"PEPTIDE6468{[ac-].[dP].[meL].T.[Me_dL].[meL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6468,PEPTIDE6468,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6468{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6468,PEPTIDE6468,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6468","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_4.4.3.4.4.1","PAMPA":"-5.05","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"43.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6468","TPSA":"226.67","T_PAMPA":"75.13","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":799,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6469,PEPTIDE6469,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6469","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.4.4.1.4.1","PAMPA":"-5.53","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"45.38","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6469","TPSA":"235.46","T_PAMPA":"39.0","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":800,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"129.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"129.0","HELM":"PEPTIDE6470{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].[dL].[meA].L.[dP]}$PEPTIDE6470,PEPTIDE6470,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6470{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6470,PEPTIDE6470,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6470","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.4.4.2.3.1","PAMPA":"-5.32","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"20.15","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6470","TPSA":"235.46","T_PAMPA":"52.41","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":801,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"170.0","HELM":"PEPTIDE6471{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].[dL].[Me_dA].L.[dP]}$PEPTIDE6471,PEPTIDE6471,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6471{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6471,PEPTIDE6471,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6471","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_4.4.4.2.4.1","PAMPA":"-5.09","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"34.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6471","TPSA":"235.46","T_PAMPA":"71.71","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":802,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"142.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"142.0","HELM":"PEPTIDE6472{[ac-].[dP].[meL].T.[Me_dL].[Me_dL].[meL].[meA].L.[dP]}$PEPTIDE6472,PEPTIDE6472,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6472{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6472,PEPTIDE6472,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6472","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_4.4.4.3.3.1","PAMPA":"-5.42","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.42","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.34","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'meL', 'T', 'Me_dL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6472","TPSA":"226.67","T_PAMPA":"45.12","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":803,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"183.0","HELM":"PEPTIDE6473{[ac-].P.[Me_dL].T.L.L.L.[meA].L.P}$PEPTIDE6473,PEPTIDE6473,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6473{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6473,PEPTIDE6473,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6473","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.1.1.1.3.1","PAMPA":"-6.65","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.65","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.12","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/P/\">P</a>}$PEPTIDE6474,PEPTIDE6474,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6474","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_5.1.1.2.1.1","PAMPA":"-6.35","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.62","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6474","TPSA":"261.83","T_PAMPA":"6.72","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":805,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6475,PEPTIDE6475,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6475","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_5.1.1.2.2.1","PAMPA":"-6.31","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"90.88","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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'P', 'Me_dL', 'T', 'L', 'L', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6476","TPSA":"253.04","T_PAMPA":"67.79","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":807,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6477,PEPTIDE6477,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6477","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.1.1.3.1.1","PAMPA":"-5.9","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.9","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6477","TPSA":"253.04","T_PAMPA":"17.93","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":808,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6478,PEPTIDE6478,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6478","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.1.1.3.3.1","PAMPA":"-5.94","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.23","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6478","TPSA":"244.25","T_PAMPA":"16.48","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":809,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6479,PEPTIDE6479,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6479","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.1.1.4.1.1","PAMPA":"-6.11","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.13","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6479","TPSA":"253.04","T_PAMPA":"11.54","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":810,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"149.0","HELM":"PEPTIDE6480{[ac-].P.[Me_dL].T.L.L.[Me_dL].[meA].L.P}$PEPTIDE6480,PEPTIDE6480,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6480{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6480,PEPTIDE6480,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6480","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.1.1.4.3.1","PAMPA":"-5.65","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.65","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"50.94","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6480","TPSA":"244.25","T_PAMPA":"29.71","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":811,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"185.0","HELM":"PEPTIDE6481{[ac-].P.[Me_dL].T.L.L.[Me_dL].[Me_dA].L.P}$PEPTIDE6481,PEPTIDE6481,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6481{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6481,PEPTIDE6481,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6481","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.1.1.4.4.1","PAMPA":"-5.44","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"51.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6482","TPSA":"261.83","T_PAMPA":"0.86","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":813,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6483,PEPTIDE6483,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6483","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_5.1.2.2.1.1","PAMPA":"-6.66","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.77","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"186.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"187.0","HELM":"PEPTIDE6484{[ac-].P.[Me_dL].T.L.[dL].[dL].[dA].L.P}$PEPTIDE6484,PEPTIDE6484,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6484{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6484,PEPTIDE6484,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6484","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_5.1.2.2.2.1","PAMPA":"-6.68","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"99.06","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6484","TPSA":"261.83","T_PAMPA":"3.23","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":815,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6485,PEPTIDE6485,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6485","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.1.2.3.1.1","PAMPA":"-6.45","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.45","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.78","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6485","TPSA":"253.04","T_PAMPA":"5.45","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":816,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6486,PEPTIDE6486,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6486","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.1.2.3.3.1","PAMPA":"-5.89","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.92","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6486","TPSA":"244.25","T_PAMPA":"18.27","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":817,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6487,PEPTIDE6487,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6487","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.1.2.4.1.1","PAMPA":"-6.83","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.83","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.55","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6488,PEPTIDE6488,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6488","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.1.2.4.2.1","PAMPA":"-6.43","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"92.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'Me_dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6488","TPSA":"253.04","T_PAMPA":"5.59","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":819,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6489,PEPTIDE6489,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6489","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.1.3.2.1.1","PAMPA":"-6.89","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"97.66","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'meL', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6490,PEPTIDE6490,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6490","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.1.3.4.1.1","PAMPA":"-6.63","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'meL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6490","TPSA":"244.25","T_PAMPA":"3.63","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":821,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6491,PEPTIDE6491,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6491","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.1.3.4.4.1","PAMPA":"-5.64","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.81","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'meL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6491","TPSA":"235.46","T_PAMPA":"30.37","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":822,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"162.0","HELM":"PEPTIDE6492{[ac-].P.[Me_dL].T.L.[Me_dL].L.[Me_dA].L.P}$PEPTIDE6492,PEPTIDE6492,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6492{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6492,PEPTIDE6492,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6492","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.1.4.1.4.1","PAMPA":"-5.89","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"66.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'Me_dL', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6492","TPSA":"244.25","T_PAMPA":"18.1","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":823,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"159.0","HELM":"PEPTIDE6493{[ac-].P.[Me_dL].T.L.[Me_dL].[meL].[meA].L.P}$PEPTIDE6493,PEPTIDE6493,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6493{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6493,PEPTIDE6493,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6493","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.1.4.3.3.1","PAMPA":"-5.4","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'Me_dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6493","TPSA":"235.46","T_PAMPA":"46.7","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":824,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"195.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"191.0","HELM":"PEPTIDE6494{[ac-].P.[Me_dL].T.[dL].L.L.[meA].L.P}$PEPTIDE6494,PEPTIDE6494,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6494{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6494,PEPTIDE6494,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6494","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.2.1.1.3.1","PAMPA":"-5.89","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"71.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6494","TPSA":"253.04","T_PAMPA":"18.08","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":825,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6495,PEPTIDE6495,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6495","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.2.1.2.3.1","PAMPA":"-5.13","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"38.95","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6495","TPSA":"253.04","T_PAMPA":"68.67","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":826,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"192.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"192.0","HELM":"PEPTIDE6496{[ac-].P.[Me_dL].T.[dL].L.[dL].[Me_dA].L.P}$PEPTIDE6496,PEPTIDE6496,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6496{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6496,PEPTIDE6496,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6496","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"-4.86","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.2.1.2.4.1","PAMPA":"-5.06","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"36.32","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA']]","Same_Peptides_ID":"[7101]","Same_Peptides_Permeability":"[['-5.34']]","Same_Peptides_Source":"['2021_Kelly']","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6496","TPSA":"253.04","T_PAMPA":"74.64","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":827,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"183.0","HELM":"PEPTIDE6497{[ac-].P.[Me_dL].T.[dL].L.[meL].A.L.P}$PEPTIDE6497,PEPTIDE6497,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6497{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6497,PEPTIDE6497,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6497","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.2.1.3.1.1","PAMPA":"-5.19","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.14","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6497","TPSA":"253.04","T_PAMPA":"63.76","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":828,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6498,PEPTIDE6498,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6498","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.2.1.3.4.1","PAMPA":"-5.15","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"40.03","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6498","TPSA":"244.25","T_PAMPA":"66.73","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":829,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6499,PEPTIDE6499,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6499","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.2.1.4.4.1","PAMPA":"-5.13","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"25.91","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6500","TPSA":"261.83","T_PAMPA":"2.5","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":831,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6501,PEPTIDE6501,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6501","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_5.2.2.2.1.1","PAMPA":"-6.62","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"95.18","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'dL', 'dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6501","TPSA":"261.83","T_PAMPA":"3.71","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":832,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"179.0","HELM":"PEPTIDE6502{[ac-].P.[Me_dL].T.[dL].[dL].[meL].[meA].L.P}$PEPTIDE6502,PEPTIDE6502,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6502{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6502,PEPTIDE6502,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6502","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.2.2.3.3.1","PAMPA":"-5.56","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.56","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6502","TPSA":"244.25","T_PAMPA":"34.78","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":833,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6503,PEPTIDE6503,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6503","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.2.2.4.3.1","PAMPA":"-5.69","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.69","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"62.85","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'dL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6503","TPSA":"244.25","T_PAMPA":"27.46","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":834,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"179.0","HELM":"PEPTIDE6504{[ac-].P.[Me_dL].T.[dL].[dL].[Me_dL].[Me_dA].L.P}$PEPTIDE6504,PEPTIDE6504,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6504{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6504,PEPTIDE6504,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6504","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.2.2.4.4.1","PAMPA":"-5.49","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.94","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6504","TPSA":"244.25","T_PAMPA":"39.64","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":835,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6505,PEPTIDE6505,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6505","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"-6.05","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.2.3.2.2.1","PAMPA":"-5.93","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"169.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"165.0","HELM":"PEPTIDE6506{[ac-].P.[Me_dL].T.[dL].[meL].[Me_dL].[dA].L.P}$PEPTIDE6506,PEPTIDE6506,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6506{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6506,PEPTIDE6506,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6506","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.2.3.4.2.1","PAMPA":"-5.63","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'Me_dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6506","TPSA":"244.25","T_PAMPA":"30.41","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":837,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6507,PEPTIDE6507,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6507","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.2.3.4.3.1","PAMPA":"-5.29","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6507","TPSA":"235.46","T_PAMPA":"55.4","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":838,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"181.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"179.0","HELM":"PEPTIDE6508{[ac-].P.[Me_dL].T.[dL].[meL].[Me_dL].[Me_dA].L.P}$PEPTIDE6508,PEPTIDE6508,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6508{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6508,PEPTIDE6508,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6508","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.2.3.4.4.1","PAMPA":"-5.22","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"38.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6508","TPSA":"235.46","T_PAMPA":"60.68","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":839,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"170.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"166.0","HELM":"PEPTIDE6509{[ac-].P.[Me_dL].T.[dL].[Me_dL].L.[Me_dA].L.P}$PEPTIDE6509,PEPTIDE6509,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6509{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6509,PEPTIDE6509,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6509","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.2.4.1.4.1","PAMPA":"-5.32","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"60.6","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Me_dL', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6509","TPSA":"244.25","T_PAMPA":"52.65","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":840,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"175.0","HELM":"PEPTIDE6510{[ac-].P.[Me_dL].T.[dL].[Me_dL].[dL].[Me_dA].L.P}$PEPTIDE6510,PEPTIDE6510,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6510{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6510,PEPTIDE6510,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6510","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.2.4.2.4.1","PAMPA":"-5.4","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6510","TPSA":"244.25","T_PAMPA":"46.14","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":841,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"156.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"156.0","HELM":"PEPTIDE6511{[ac-].P.[Me_dL].T.[dL].[Me_dL].[meL].A.L.P}$PEPTIDE6511,PEPTIDE6511,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6511{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6511,PEPTIDE6511,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6511","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.2.4.3.1.1","PAMPA":"-5.66","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.86","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Me_dL', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6511","TPSA":"244.25","T_PAMPA":"28.76","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":842,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"160.0","HELM":"PEPTIDE6512{[ac-].P.[Me_dL].T.[dL].[Me_dL].[meL].[meA].L.P}$PEPTIDE6512,PEPTIDE6512,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6512{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6512,PEPTIDE6512,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6512","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.2.4.3.3.1","PAMPA":"-5.14","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.14","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"41.96","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Me_dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6512","TPSA":"235.46","T_PAMPA":"67.74","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":843,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"152.0","HELM":"PEPTIDE6513{[ac-].P.[Me_dL].T.[dL].[Me_dL].[Me_dL].A.L.P}$PEPTIDE6513,PEPTIDE6513,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6513{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6513,PEPTIDE6513,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6513","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.2.4.4.1.1","PAMPA":"-6.38","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.38","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"95.13","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Me_dL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6513","TPSA":"244.25","T_PAMPA":"6.27","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":844,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"178.0","HELM":"PEPTIDE6514{[ac-].P.[Me_dL].T.[dL].[Me_dL].[Me_dL].[dA].L.P}$PEPTIDE6514,PEPTIDE6514,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6514{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6514,PEPTIDE6514,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6514","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.2.4.4.2.1","PAMPA":"-5.18","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"38.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Me_dL', 'Me_dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6514","TPSA":"244.25","T_PAMPA":"64.59","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":845,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"179.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"174.0","HELM":"PEPTIDE6515{[ac-].P.[Me_dL].T.[meL].L.[dL].[dA].L.P}$PEPTIDE6515,PEPTIDE6515,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6515{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6515,PEPTIDE6515,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6515","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.3.1.2.2.1","PAMPA":"-5.81","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.81","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"66.18","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6515","TPSA":"253.04","T_PAMPA":"21.68","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":846,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"179.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"184.0","HELM":"PEPTIDE6516{[ac-].P.[Me_dL].T.[meL].L.[dL].[meA].L.P}$PEPTIDE6516,PEPTIDE6516,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6516{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6516,PEPTIDE6516,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6516","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.3.1.2.3.1","PAMPA":"-5.13","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"34.2","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6516","TPSA":"244.25","T_PAMPA":"68.88","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":847,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"159.0","HELM":"PEPTIDE6517{[ac-].P.[Me_dL].T.[meL].L.[meL].A.L.P}$PEPTIDE6517,PEPTIDE6517,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6517{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6517,PEPTIDE6517,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6517","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.3.1.3.1.1","PAMPA":"-5.18","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.36","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6517","TPSA":"244.25","T_PAMPA":"64.37","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":848,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"154.0","HELM":"PEPTIDE6518{[ac-].P.[Me_dL].T.[meL].L.[meL].[meA].L.P}$PEPTIDE6518,PEPTIDE6518,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6518{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6518,PEPTIDE6518,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6518","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.3.1.3.3.1","PAMPA":"-5.25","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"36.77","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6518","TPSA":"235.46","T_PAMPA":"58.44","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":849,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"169.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"169.0","HELM":"PEPTIDE6519{[ac-].P.[Me_dL].T.[meL].L.[Me_dL].A.L.P}$PEPTIDE6519,PEPTIDE6519,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6519{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6519,PEPTIDE6519,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6519","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.3.1.4.1.1","PAMPA":"-5.32","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"60.34","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6519","TPSA":"244.25","T_PAMPA":"52.84","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":850,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"184.0","HELM":"PEPTIDE6520{[ac-].P.[Me_dL].T.[meL].L.[Me_dL].[meA].L.P}$PEPTIDE6520,PEPTIDE6520,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6520{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6520,PEPTIDE6520,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6520","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.3.1.4.3.1","PAMPA":"-5.2","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"17.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6520","TPSA":"235.46","T_PAMPA":"62.62","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":851,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"149.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"147.0","HELM":"PEPTIDE6521{[ac-].P.[Me_dL].T.[meL].L.[Me_dL].[Me_dA].L.P}$PEPTIDE6521,PEPTIDE6521,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6521{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6521,PEPTIDE6521,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6521","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.3.1.4.4.1","PAMPA":"-5.13","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"17.82","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6521","TPSA":"235.46","T_PAMPA":"68.76","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":852,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"212.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"211.0","HELM":"PEPTIDE6522{[ac-].P.[Me_dL].T.[meL].[dL].L.A.L.P}$PEPTIDE6522,PEPTIDE6522,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6522{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6522,PEPTIDE6522,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6522","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.3.2.1.1.1","PAMPA":"-6.5","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"99.96","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'dL', 'L', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6522","TPSA":"253.04","T_PAMPA":"4.87","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":853,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6523,PEPTIDE6523,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6523","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.3.2.3.3.1","PAMPA":"-5.55","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.55","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.74","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6523","TPSA":"235.46","T_PAMPA":"35.34","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":854,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"168.0","HELM":"PEPTIDE6524{[ac-].P.[Me_dL].T.[meL].[meL].[Me_dL].[meA].L.P}$PEPTIDE6524,PEPTIDE6524,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6524{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6524,PEPTIDE6524,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6524","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_5.3.3.4.3.1","PAMPA":"-5.26","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.26","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"17.56","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'meL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6524","TPSA":"226.67","T_PAMPA":"57.34","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":855,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6525,PEPTIDE6525,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6525","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.3.4.2.3.1","PAMPA":"-5.72","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.0","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6525","TPSA":"235.46","T_PAMPA":"25.88","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":856,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"157.0","HELM":"PEPTIDE6526{[ac-].P.[Me_dL].T.[meL].[Me_dL].[dL].[Me_dA].L.P}$PEPTIDE6526,PEPTIDE6526,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6526{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6526,PEPTIDE6526,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6526","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.3.4.2.4.1","PAMPA":"-5.22","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.36","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6526","TPSA":"235.46","T_PAMPA":"60.66","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":857,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"157.0","HELM":"PEPTIDE6527{[ac-].P.[Me_dL].T.[meL].[Me_dL].[meL].[meA].L.P}$PEPTIDE6527,PEPTIDE6527,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6527{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6527,PEPTIDE6527,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6527","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_5.3.4.3.3.1","PAMPA":"-5.38","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.38","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"44.7","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6527","TPSA":"226.67","T_PAMPA":"47.95","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":858,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"143.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"145.0","HELM":"PEPTIDE6528{[ac-].P.[Me_dL].T.[meL].[Me_dL].[meL].[Me_dA].L.P}$PEPTIDE6528,PEPTIDE6528,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6528{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6528,PEPTIDE6528,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6528","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_5.3.4.3.4.1","PAMPA":"-5.31","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"44.63","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6528","TPSA":"226.67","T_PAMPA":"53.75","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":859,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"137.0","HELM":"PEPTIDE6529{[ac-].P.[Me_dL].T.[meL].[Me_dL].[Me_dL].[meA].L.P}$PEPTIDE6529,PEPTIDE6529,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6529{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6529,PEPTIDE6529,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6529","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_5.3.4.4.3.1","PAMPA":"-5.23","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.23","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.17","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6529","TPSA":"226.67","T_PAMPA":"60.4","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":860,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"137.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"148.0","HELM":"PEPTIDE6530{[ac-].P.[Me_dL].T.[meL].[Me_dL].[Me_dL].[Me_dA].L.P}$PEPTIDE6530,PEPTIDE6530,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6530{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6530,PEPTIDE6530,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6530","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_5.3.4.4.4.1","PAMPA":"-5.58","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"74.04","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6530","TPSA":"226.67","T_PAMPA":"33.93","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":861,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6531,PEPTIDE6531,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6531","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.4.1.2.4.1","PAMPA":"-5.1","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"29.92","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'L', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6531","TPSA":"244.25","T_PAMPA":"70.9","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":862,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"165.0","HELM":"PEPTIDE6532{[ac-].P.[Me_dL].T.[Me_dL].L.[meL].[Me_dA].L.P}$PEPTIDE6532,PEPTIDE6532,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6532{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6532,PEPTIDE6532,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6532","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.4.1.3.4.1","PAMPA":"-5.11","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"25.93","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'L', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6532","TPSA":"235.46","T_PAMPA":"70.65","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":863,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"148.0","HELM":"PEPTIDE6533{[ac-].P.[Me_dL].T.[Me_dL].L.[Me_dL].[Me_dA].L.P}$PEPTIDE6533,PEPTIDE6533,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6533{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6533,PEPTIDE6533,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6533","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.4.1.4.4.1","PAMPA":"-5.17","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"22.05","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'L', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6533","TPSA":"235.46","T_PAMPA":"64.84","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":864,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"178.0","HELM":"PEPTIDE6534{[ac-].P.[Me_dL].T.[Me_dL].[dL].L.A.L.P}$PEPTIDE6534,PEPTIDE6534,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6534{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6534,PEPTIDE6534,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6534","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.4.2.1.1.1","PAMPA":"-6.5","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.16","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'dL', 'L', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6534","TPSA":"253.04","T_PAMPA":"4.86","VSA_EState1":"772.8570518","VSA_EState10":"0.0","VSA_EState2":"153.9825446","VSA_EState3":"-15.6611864","VSA_EState4":"0.0","VSA_EState5":"-81.28445284","VSA_EState6":"-66.19525416","VSA_EState7":"-66.93363178","VSA_EState8":"-102.3484045","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":865,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6535,PEPTIDE6535,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6535","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_5.4.2.1.3.1","PAMPA":"-6.38","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.38","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"89.18","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'dL', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/P/\">P</a>}$PEPTIDE6536,PEPTIDE6536,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6536","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.4.2.2.1.1","PAMPA":"-6.39","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.93","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6537,PEPTIDE6537,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6537","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_5.4.2.2.2.1","PAMPA":"-5.85","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"89.44","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"155.0","HELM":"PEPTIDE6538{[ac-].P.[Me_dL].T.[Me_dL].[dL].[meL].[meA].L.P}$PEPTIDE6538,PEPTIDE6538,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6538{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6538,PEPTIDE6538,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6538","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.4.2.3.3.1","PAMPA":"-5.25","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"21.86","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6538","TPSA":"235.46","T_PAMPA":"58.6","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":869,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6539,PEPTIDE6539,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6539","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.4.2.4.4.1","PAMPA":"-5.1","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.34","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6539","TPSA":"235.46","T_PAMPA":"71.45","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":870,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"133.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"134.0","HELM":"PEPTIDE6540{[ac-].P.[Me_dL].T.[Me_dL].[meL].[meL].[meA].L.P}$PEPTIDE6540,PEPTIDE6540,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6540{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6540,PEPTIDE6540,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6540","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_5.4.3.3.3.1","PAMPA":"-5.09","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"27.35","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'meL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6540","TPSA":"226.67","T_PAMPA":"72.34","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":871,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"147.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"150.0","HELM":"PEPTIDE6541{[ac-].P.[Me_dL].T.[Me_dL].[meL].[Me_dL].[Me_dA].L.P}$PEPTIDE6541,PEPTIDE6541,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6541{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6541,PEPTIDE6541,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6541","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_5.4.3.4.4.1","PAMPA":"-5.47","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"8.22","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6541","TPSA":"226.67","T_PAMPA":"41.45","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":872,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"153.0","HELM":"PEPTIDE6542{[ac-].P.[Me_dL].T.[Me_dL].[Me_dL].[dL].[Me_dA].L.P}$PEPTIDE6542,PEPTIDE6542,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6542{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6542,PEPTIDE6542,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6542","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_5.4.4.2.4.1","PAMPA":"-4.99","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.99","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"37.6","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6542","TPSA":"235.46","T_PAMPA":"80.15","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":873,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"185.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"184.0","HELM":"PEPTIDE6543{[ac-].P.[Me_dL].T.L.L.L.[meA].L.[dP]}$PEPTIDE6543,PEPTIDE6543,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6543{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6543,PEPTIDE6543,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6543","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_6.1.1.1.3.1","PAMPA":"-6.31","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6543","TPSA":"253.04","T_PAMPA":"7.38","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":874,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"183.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"182.0","HELM":"PEPTIDE6544{[ac-].P.[Me_dL].T.L.L.[dL].A.L.[dP]}$PEPTIDE6544,PEPTIDE6544,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6544{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6544,PEPTIDE6544,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6544","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_6.1.1.2.1.1","PAMPA":"-6.57","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.57","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.61","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6544","TPSA":"261.83","T_PAMPA":"4.12","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":875,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6545,PEPTIDE6545,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6545","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.1.1.3.3.1","PAMPA":"-5.69","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.69","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.37","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6546,PEPTIDE6546,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6546","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_6.1.1.4.1.1","PAMPA":"-8.0","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-8.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.83","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'L', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6546","TPSA":"253.04","T_PAMPA":"0.0","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":877,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6547,PEPTIDE6547,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6547","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_6.1.2.2.1.1","PAMPA":"-6.5","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"89.07","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"190.0","HELM":"PEPTIDE6548{[ac-].P.[Me_dL].T.L.[dL].[dL].[dA].L.[dP]}$PEPTIDE6548,PEPTIDE6548,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6548{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6548,PEPTIDE6548,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6548","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_6.1.2.2.2.1","PAMPA":"-6.72","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.57","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6548","TPSA":"261.83","T_PAMPA":"3.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":879,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6549,PEPTIDE6549,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6549","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.1.2.3.3.1","PAMPA":"-5.37","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.37","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.06","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"173.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"173.0","HELM":"PEPTIDE6550{[ac-].P.[Me_dL].T.L.[dL].[Me_dL].A.L.[dP]}$PEPTIDE6550,PEPTIDE6550,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6550{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6550,PEPTIDE6550,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6550","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_6.1.2.4.1.1","PAMPA":"-6.24","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.33","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6550","TPSA":"253.04","T_PAMPA":"8.57","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":881,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6551,PEPTIDE6551,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6551","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.1.2.4.3.1","PAMPA":"-5.32","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"58.73","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6551","TPSA":"244.25","T_PAMPA":"52.42","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":882,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"171.0","HELM":"PEPTIDE6552{[ac-].P.[Me_dL].T.L.[dL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6552,PEPTIDE6552,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6552{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6552,PEPTIDE6552,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6552","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.1.2.4.4.1","PAMPA":"-6.61","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.61","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"104.64","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6552","TPSA":"244.25","T_PAMPA":"4.0","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":883,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6553,PEPTIDE6553,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6553","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.1.3.1.3.1","PAMPA":"-5.53","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"92.18","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'meL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6553","TPSA":"244.25","T_PAMPA":"36.88","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":884,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"169.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"171.0","HELM":"PEPTIDE6554{[ac-].P.[Me_dL].T.L.[meL].[dL].[meA].L.[dP]}$PEPTIDE6554,PEPTIDE6554,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6554{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6554,PEPTIDE6554,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6554","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.1.3.2.3.1","PAMPA":"-6.49","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"29.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'meL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6554","TPSA":"244.25","T_PAMPA":"4.91","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":885,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6555,PEPTIDE6555,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6555","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.1.3.4.2.1","PAMPA":"-5.49","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"20.3","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'meL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6555","TPSA":"244.25","T_PAMPA":"39.75","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":886,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"174.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"174.0","HELM":"PEPTIDE6556{[ac-].P.[Me_dL].T.L.[meL].[Me_dL].[meA].L.[dP]}$PEPTIDE6556,PEPTIDE6556,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6556{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6556,PEPTIDE6556,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6556","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.1.3.4.3.1","PAMPA":"-5.32","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.02","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'meL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6556","TPSA":"235.46","T_PAMPA":"53.09","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":887,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"185.0","HELM":"PEPTIDE6557{[ac-].P.[Me_dL].T.L.[Me_dL].[dL].[meA].L.[dP]}$PEPTIDE6557,PEPTIDE6557,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6557{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6557,PEPTIDE6557,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6557","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.1.4.2.3.1","PAMPA":"-5.72","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.75","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'Me_dL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6557","TPSA":"244.25","T_PAMPA":"25.94","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":888,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"152.0","HELM":"PEPTIDE6558{[ac-].P.[Me_dL].T.L.[Me_dL].[dL].[Me_dA].L.[dP]}$PEPTIDE6558,PEPTIDE6558,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6558{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6558,PEPTIDE6558,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6558","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.1.4.2.4.1","PAMPA":"-5.48","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.48","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6558","TPSA":"244.25","T_PAMPA":"40.72","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":889,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"182.0","HELM":"PEPTIDE6559{[ac-].P.[Me_dL].T.L.[Me_dL].[Me_dL].[dA].L.[dP]}$PEPTIDE6559,PEPTIDE6559,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6559{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6559,PEPTIDE6559,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6559","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.1.4.4.2.1","PAMPA":"-5.33","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"27.62","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'Me_dL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6559","TPSA":"244.25","T_PAMPA":"51.52","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":890,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"144.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"144.0","HELM":"PEPTIDE6560{[ac-].P.[Me_dL].T.L.[Me_dL].[Me_dL].[meA].L.[dP]}$PEPTIDE6560,PEPTIDE6560,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6560{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6560,PEPTIDE6560,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6560","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.1.4.4.3.1","PAMPA":"-5.49","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.91","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'Me_dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6560","TPSA":"235.46","T_PAMPA":"39.5","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":891,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"153.0","HELM":"PEPTIDE6561{[ac-].P.[Me_dL].T.L.[Me_dL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6561,PEPTIDE6561,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6561{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6561,PEPTIDE6561,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6561","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.1.4.4.4.1","PAMPA":"-5.58","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'L', 'Me_dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6561","TPSA":"235.46","T_PAMPA":"33.97","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":892,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"190.0","HELM":"PEPTIDE6562{[ac-].P.[Me_dL].T.[dL].L.L.[meA].L.[dP]}$PEPTIDE6562,PEPTIDE6562,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6562{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6562,PEPTIDE6562,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6562","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_6.2.1.1.3.1","PAMPA":"-5.44","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.5","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6562","TPSA":"253.04","T_PAMPA":"43.03","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":893,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6563,PEPTIDE6563,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6563","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_6.2.1.3.1.1","PAMPA":"-5.21","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"37.61","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6563","TPSA":"253.04","T_PAMPA":"61.7","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":894,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"175.0","HELM":"PEPTIDE6564{[ac-].P.[Me_dL].T.[dL].L.[meL].[meA].L.[dP]}$PEPTIDE6564,PEPTIDE6564,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6564{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6564,PEPTIDE6564,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6564","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.2.1.3.3.1","PAMPA":"-5.34","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"62.03","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6564","TPSA":"244.25","T_PAMPA":"51.4","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":895,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6565,PEPTIDE6565,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6565","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_6.2.1.4.1.1","PAMPA":"-5.22","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"34.87","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6565","TPSA":"253.04","T_PAMPA":"60.66","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":896,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"174.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"169.0","HELM":"PEPTIDE6566{[ac-].P.[Me_dL].T.[dL].L.[Me_dL].[dA].L.[dP]}$PEPTIDE6566,PEPTIDE6566,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6566{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6566,PEPTIDE6566,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6566","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_6.2.1.4.2.1","PAMPA":"-5.23","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.23","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"37.83","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6566","TPSA":"253.04","T_PAMPA":"60.19","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":897,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6567,PEPTIDE6567,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6567","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_6.2.2.1.1.1","PAMPA":"-5.53","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.26","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'dL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"202.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"206.0","HELM":"PEPTIDE6568{[ac-].P.[Me_dL].T.[dL].[dL].[dL].[Me_dA].L.[dP]}$PEPTIDE6568,PEPTIDE6568,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6568{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6568,PEPTIDE6568,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6568","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_6.2.2.2.4.1","PAMPA":"-5.73","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.73","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.77","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6568","TPSA":"253.04","T_PAMPA":"25.21","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":899,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6569,PEPTIDE6569,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6569","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.2.2.3.3.1","PAMPA":"-5.17","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"38.73","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6570,PEPTIDE6570,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6570","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_6.2.3.1.1.1","PAMPA":"-5.57","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.57","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"71.6","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6570","TPSA":"253.04","T_PAMPA":"34.45","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":901,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6571,PEPTIDE6571,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6571","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"-4.97","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.2.3.2.4.1","PAMPA":"-5.1","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"48.46","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"191.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"153.0","HELM":"PEPTIDE6572{[ac-].P.[Me_dL].T.[dL].[meL].[meL].A.L.[dP]}$PEPTIDE6572,PEPTIDE6572,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6572{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6572,PEPTIDE6572,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6572","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.2.3.3.1.1","PAMPA":"-5.25","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"31.14","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6572","TPSA":"244.25","T_PAMPA":"58.54","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":903,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6573,PEPTIDE6573,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6573","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.2.3.4.1.1","PAMPA":"-5.29","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"48.15","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6573","TPSA":"244.25","T_PAMPA":"55.23","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":904,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"164.0","HELM":"PEPTIDE6574{[ac-].P.[Me_dL].T.[dL].[meL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6574,PEPTIDE6574,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6574{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6574,PEPTIDE6574,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6574","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.2.3.4.4.1","PAMPA":"-5.23","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.23","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"46.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6574","TPSA":"235.46","T_PAMPA":"60.48","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":905,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6575,PEPTIDE6575,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6575","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.2.4.1.3.1","PAMPA":"-5.4","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"17.66","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Me_dL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6576,PEPTIDE6576,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6576","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_6.2.4.2.1.1","PAMPA":"-5.3","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"18.93","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Me_dL', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6577,PEPTIDE6577,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6577","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.2.4.2.3.1","PAMPA":"-5.39","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"25.85","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"155.0","HELM":"PEPTIDE6578{[ac-].P.[Me_dL].T.[dL].[Me_dL].[dL].[Me_dA].L.[dP]}$PEPTIDE6578,PEPTIDE6578,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6578{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6578,PEPTIDE6578,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6578","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.2.4.2.4.1","PAMPA":"-5.21","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.43","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6578","TPSA":"244.25","T_PAMPA":"61.77","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":909,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"185.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"185.0","HELM":"PEPTIDE6579{[ac-].P.[Me_dL].T.[dL].[Me_dL].[meL].A.L.[dP]}$PEPTIDE6579,PEPTIDE6579,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6579{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6579,PEPTIDE6579,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6579","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.2.4.3.1.1","PAMPA":"-5.89","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.52","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Me_dL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6579","TPSA":"244.25","T_PAMPA":"18.22","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":910,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"151.0","HELM":"PEPTIDE6580{[ac-].P.[Me_dL].T.[dL].[Me_dL].[meL].[Me_dA].L.[dP]}$PEPTIDE6580,PEPTIDE6580,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6580{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6580,PEPTIDE6580,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6580","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.2.4.3.4.1","PAMPA":"-5.23","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.23","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"44.87","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Me_dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6580","TPSA":"235.46","T_PAMPA":"59.87","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":911,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"166.0","HELM":"PEPTIDE6581{[ac-].P.[Me_dL].T.[meL].L.L.[meA].L.[dP]}$PEPTIDE6581,PEPTIDE6581,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6581{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6581,PEPTIDE6581,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6581","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_6.3.1.1.3.1","PAMPA":"-6.23","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.23","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"92.74","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6581","TPSA":"244.25","T_PAMPA":"8.87","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":912,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"173.0","HELM":"PEPTIDE6582{[ac-].P.[Me_dL].T.[meL].L.[meL].[meA].L.[dP]}$PEPTIDE6582,PEPTIDE6582,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6582{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6582,PEPTIDE6582,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6582","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.3.1.3.3.1","PAMPA":"-5.3","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"74.14","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6582","TPSA":"235.46","T_PAMPA":"54.1","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":913,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6583,PEPTIDE6583,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6583","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.3.1.4.3.1","PAMPA":"-5.29","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6583","TPSA":"235.46","T_PAMPA":"54.96","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":914,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"141.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"141.0","HELM":"PEPTIDE6584{[ac-].P.[Me_dL].T.[meL].L.[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6584,PEPTIDE6584,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6584{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6584,PEPTIDE6584,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6584","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"-5.32","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.3.1.4.4.1","PAMPA":"-5.33","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'L', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6584","TPSA":"235.46","T_PAMPA":"51.81","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":915,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"149.0","HELM":"PEPTIDE6585{[ac-].P.[Me_dL].T.[meL].[dL].[meL].[meA].L.[dP]}$PEPTIDE6585,PEPTIDE6585,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6585{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6585,PEPTIDE6585,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6585","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.3.2.3.3.1","PAMPA":"-5.55","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.55","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.82","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6585","TPSA":"235.46","T_PAMPA":"37.0","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":916,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"152.0","HELM":"PEPTIDE6586{[ac-].P.[Me_dL].T.[meL].[meL].L.[meA].L.[dP]}$PEPTIDE6586,PEPTIDE6586,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6586{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6586,PEPTIDE6586,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6586","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.3.3.1.3.1","PAMPA":"-5.19","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.86","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'meL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6586","TPSA":"235.46","T_PAMPA":"63.27","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":917,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"162.0","HELM":"PEPTIDE6587{[ac-].P.[Me_dL].T.[meL].[meL].L.[Me_dA].L.[dP]}$PEPTIDE6587,PEPTIDE6587,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6587{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6587,PEPTIDE6587,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6587","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.3.3.1.4.1","PAMPA":"-5.32","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"29.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'meL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6587","TPSA":"235.46","T_PAMPA":"52.59","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":918,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"135.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"133.0","HELM":"PEPTIDE6588{[ac-].P.[Me_dL].T.[meL].[meL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6588,PEPTIDE6588,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6588{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6588,PEPTIDE6588,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6588","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_6.3.3.4.4.1","PAMPA":"-5.17","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.28","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6588","TPSA":"226.67","T_PAMPA":"65.04","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":919,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"138.0","HELM":"PEPTIDE6589{[ac-].P.[Me_dL].T.[meL].[Me_dL].[meL].[meA].L.[dP]}$PEPTIDE6589,PEPTIDE6589,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6589{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6589,PEPTIDE6589,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6589","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_6.3.4.3.3.1","PAMPA":"-5.29","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.01","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6589","TPSA":"226.67","T_PAMPA":"54.92","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":920,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"147.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"135.0","HELM":"PEPTIDE6590{[ac-].P.[Me_dL].T.[meL].[Me_dL].[meL].[Me_dA].L.[dP]}$PEPTIDE6590,PEPTIDE6590,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6590{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6590,PEPTIDE6590,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6590","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_6.3.4.3.4.1","PAMPA":"-5.41","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"64.94","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6590","TPSA":"226.67","T_PAMPA":"45.25","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":921,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6591,PEPTIDE6591,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6591","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.3.4.4.1.1","PAMPA":"-5.69","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.69","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.86","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6591","TPSA":"235.46","T_PAMPA":"27.15","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":922,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"161.0","HELM":"PEPTIDE6592{[ac-].P.[Me_dL].T.[meL].[Me_dL].[Me_dL].[meA].L.[dP]}$PEPTIDE6592,PEPTIDE6592,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6592{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6592,PEPTIDE6592,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6592","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_6.3.4.4.3.1","PAMPA":"-5.43","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"66.72","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'meL', 'Me_dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6592","TPSA":"226.67","T_PAMPA":"44.22","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":923,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6593,PEPTIDE6593,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6593","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.4.2.3.3.1","PAMPA":"-5.37","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.37","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"41.22","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6593","TPSA":"235.46","T_PAMPA":"48.91","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":924,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"157.0","HELM":"PEPTIDE6594{[ac-].P.[Me_dL].T.[Me_dL].[Me_dL].[dL].[meA].L.[dP]}$PEPTIDE6594,PEPTIDE6594,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6594{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6594,PEPTIDE6594,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6594","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.4.4.2.3.1","PAMPA":"-5.98","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.98","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"17.64","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6594","TPSA":"235.46","T_PAMPA":"15.19","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":925,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"165.0","HELM":"PEPTIDE6595{[ac-].P.[Me_dL].T.[Me_dL].[Me_dL].[dL].[Me_dA].L.[dP]}$PEPTIDE6595,PEPTIDE6595,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6595{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6595,PEPTIDE6595,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6595","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_6.4.4.2.4.1","PAMPA":"-5.36","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"25.31","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6595","TPSA":"235.46","T_PAMPA":"49.09","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":926,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"201.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"200.0","HELM":"PEPTIDE6596{[ac-].[dP].[Me_dL].T.L.L.L.A.L.P}$PEPTIDE6596,PEPTIDE6596,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6596{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6596,PEPTIDE6596,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6596","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_7.1.1.1.1.1","PAMPA":"-7.19","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.36","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'L', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6596","TPSA":"261.83","T_PAMPA":"1.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":927,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"169.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"168.0","HELM":"PEPTIDE6597{[ac-].[dP].[Me_dL].T.L.L.[meL].[meA].L.P}$PEPTIDE6597,PEPTIDE6597,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6597{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6597,PEPTIDE6597,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6597","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.1.1.3.3.1","PAMPA":"-6.31","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"89.88","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6597","TPSA":"244.25","T_PAMPA":"7.7","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":928,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6598,PEPTIDE6598,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6598","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_7.1.1.4.1.1","PAMPA":"-6.63","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"101.86","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6598","TPSA":"253.04","T_PAMPA":"3.79","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":929,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6599,PEPTIDE6599,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6599","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.1.1.4.3.1","PAMPA":"-6.07","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.07","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"67.3","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6599","TPSA":"244.25","T_PAMPA":"13.0","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":930,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6600,PEPTIDE6600,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6600","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.1.1.4.4.1","PAMPA":"-5.85","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.4","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6600","TPSA":"244.25","T_PAMPA":"20.85","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":931,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6601,PEPTIDE6601,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6601","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_7.1.2.2.1.1","PAMPA":"-7.49","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"111.1","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6601","TPSA":"261.83","T_PAMPA":"1.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":932,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"204.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"192.0","HELM":"PEPTIDE6602{[ac-].[dP].[Me_dL].T.L.[dL].[Me_dL].A.L.P}$PEPTIDE6602,PEPTIDE6602,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6602{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6602,PEPTIDE6602,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6602","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_7.1.2.4.1.1","PAMPA":"-7.59","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"105.36","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'dL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6602","TPSA":"253.04","T_PAMPA":"0.0","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":933,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"164.0","HELM":"PEPTIDE6603{[ac-].[dP].[Me_dL].T.L.[meL].[meL].A.L.P}$PEPTIDE6603,PEPTIDE6603,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6603{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6603,PEPTIDE6603,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6603","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.1.3.3.1.1","PAMPA":"-6.97","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.97","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"103.71","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'meL', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6603","TPSA":"244.25","T_PAMPA":"1.75","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":934,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"176.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"177.0","HELM":"PEPTIDE6604{[ac-].[dP].[Me_dL].T.L.[meL].[meL].[Me_dA].L.P}$PEPTIDE6604,PEPTIDE6604,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6604{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6604,PEPTIDE6604,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6604","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.1.3.3.4.1","PAMPA":"-6.36","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"90.15","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'meL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6604","TPSA":"235.46","T_PAMPA":"6.89","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":935,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"185.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"179.0","HELM":"PEPTIDE6605{[ac-].[dP].[Me_dL].T.L.[meL].[Me_dL].A.L.P}$PEPTIDE6605,PEPTIDE6605,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6605{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6605,PEPTIDE6605,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6605","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.1.3.4.1.1","PAMPA":"-7.18","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"122.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'meL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6605","TPSA":"244.25","T_PAMPA":"1.07","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":936,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"179.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"177.0","HELM":"PEPTIDE6606{[ac-].[dP].[Me_dL].T.L.[meL].[Me_dL].[Me_dA].L.P}$PEPTIDE6606,PEPTIDE6606,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6606{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6606,PEPTIDE6606,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6606","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.1.3.4.4.1","PAMPA":"-6.13","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.56","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'meL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6606","TPSA":"235.46","T_PAMPA":"11.46","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":937,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"172.0","HELM":"PEPTIDE6607{[ac-].[dP].[Me_dL].T.L.[Me_dL].[dL].[Me_dA].L.P}$PEPTIDE6607,PEPTIDE6607,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6607{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6607,PEPTIDE6607,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6607","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.1.4.2.4.1","PAMPA":"-6.73","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.73","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"100.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'Me_dL', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6607","TPSA":"244.25","T_PAMPA":"3.0","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":938,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"172.0","HELM":"PEPTIDE6608{[ac-].[dP].[Me_dL].T.L.[Me_dL].[meL].A.L.P}$PEPTIDE6608,PEPTIDE6608,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6608{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6608,PEPTIDE6608,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6608","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.1.4.3.1.1","PAMPA":"-6.34","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"98.21","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'Me_dL', 'meL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6608","TPSA":"244.25","T_PAMPA":"7.2","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":939,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"143.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"145.0","HELM":"PEPTIDE6609{[ac-].[dP].[Me_dL].T.L.[Me_dL].[meL].[meA].L.P}$PEPTIDE6609,PEPTIDE6609,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6609{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6609,PEPTIDE6609,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6609","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.1.4.3.3.1","PAMPA":"-5.86","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"71.61","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'Me_dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"186.0","HELM":"PEPTIDE6610{[ac-].[dP].[Me_dL].T.L.[Me_dL].[Me_dL].A.L.P}$PEPTIDE6610,PEPTIDE6610,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6610{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6610,PEPTIDE6610,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6610","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.1.4.4.1.1","PAMPA":"-6.66","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"101.45","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'Me_dL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6610","TPSA":"244.25","T_PAMPA":"3.52","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":941,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6611,PEPTIDE6611,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6611","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.1.4.4.3.1","PAMPA":"-6.28","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.71","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'Me_dL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6611","TPSA":"235.46","T_PAMPA":"8.3","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":942,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"160.0","HELM":"PEPTIDE6612{[ac-].[dP].[Me_dL].T.[dL].L.L.[meA].L.P}$PEPTIDE6612,PEPTIDE6612,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6612{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6612,PEPTIDE6612,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6612","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_7.2.1.1.3.1","PAMPA":"-6.41","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"90.51","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'L', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6612","TPSA":"253.04","T_PAMPA":"6.23","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":943,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"187.0","HELM":"PEPTIDE6613{[ac-].[dP].[Me_dL].T.[dL].L.L.[Me_dA].L.P}$PEPTIDE6613,PEPTIDE6613,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6613{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6613,PEPTIDE6613,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6613","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_7.2.1.1.4.1","PAMPA":"-5.92","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"71.23","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'L', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6613","TPSA":"253.04","T_PAMPA":"18.0","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":944,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"192.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"193.0","HELM":"PEPTIDE6614{[ac-].[dP].[Me_dL].T.[dL].L.[dL].[meA].L.P}$PEPTIDE6614,PEPTIDE6614,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6614{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6614,PEPTIDE6614,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6614","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_7.2.1.2.3.1","PAMPA":"-5.5","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"56.9","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'L', 'dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6614","TPSA":"253.04","T_PAMPA":"40.67","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":945,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"183.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"148.0","HELM":"PEPTIDE6615{[ac-].[dP].[Me_dL].T.[dL].L.[meL].[Me_dA].L.P}$PEPTIDE6615,PEPTIDE6615,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6615{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6615,PEPTIDE6615,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6615","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.2.1.3.4.1","PAMPA":"-5.69","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.69","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.03","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'L', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6615","TPSA":"244.25","T_PAMPA":"28.74","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":946,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"166.0","HELM":"PEPTIDE6616{[ac-].[dP].[Me_dL].T.[dL].L.[Me_dL].[meA].L.P}$PEPTIDE6616,PEPTIDE6616,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6616{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6616,PEPTIDE6616,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6616","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.2.1.4.3.1","PAMPA":"-5.54","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'L', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6616","TPSA":"244.25","T_PAMPA":"37.79","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":947,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6617,PEPTIDE6617,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6617","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.2.1.4.4.1","PAMPA":"-5.45","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.45","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"35.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE6618,PEPTIDE6618,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6618","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_7.2.2.1.3.1","PAMPA":"-7.24","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"114.26","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6619,PEPTIDE6619,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6619","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_7.2.2.2.1.1","PAMPA":"-6.38","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.38","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"110.71","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE6620,PEPTIDE6620,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6620","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_7.2.2.2.3.1","PAMPA":"-6.09","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.12","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6621,PEPTIDE6621,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6621","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_7.2.2.2.4.1","PAMPA":"-6.38","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.38","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.93","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6622,PEPTIDE6622,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6622","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.2.2.3.3.1","PAMPA":"-5.48","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.48","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"51.21","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6622","TPSA":"244.25","T_PAMPA":"42.0","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":953,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6623,PEPTIDE6623,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6623","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_7.2.2.4.1.1","PAMPA":"-6.9","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.9","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"106.48","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'dL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"157.0","HELM":"PEPTIDE6624{[ac-].[dP].[Me_dL].T.[dL].[dL].[Me_dL].[meA].L.P}$PEPTIDE6624,PEPTIDE6624,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6624{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6624,PEPTIDE6624,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6624","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.2.2.4.3.1","PAMPA":"-6.05","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.86","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'dL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6624","TPSA":"244.25","T_PAMPA":"13.68","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":955,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6625,PEPTIDE6625,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6625","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.2.2.4.4.1","PAMPA":"-6.35","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"100.68","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6625","TPSA":"244.25","T_PAMPA":"7.17","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":956,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"183.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"181.0","HELM":"PEPTIDE6626{[ac-].[dP].[Me_dL].T.[dL].[meL].[dL].[Me_dA].L.P}$PEPTIDE6626,PEPTIDE6626,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6626{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6626,PEPTIDE6626,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6626","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.2.3.2.4.1","PAMPA":"-5.67","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.42","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'meL', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6626","TPSA":"244.25","T_PAMPA":"29.46","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":957,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"154.0","HELM":"PEPTIDE6627{[ac-].[dP].[Me_dL].T.[dL].[meL].[meL].[meA].L.P}$PEPTIDE6627,PEPTIDE6627,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6627{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6627,PEPTIDE6627,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6627","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.2.3.3.3.1","PAMPA":"-5.67","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"58.05","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'meL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6627","TPSA":"235.46","T_PAMPA":"29.0","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":958,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"174.0","HELM":"PEPTIDE6628{[ac-].[dP].[Me_dL].T.[dL].[meL].[Me_dL].[Me_dA].L.P}$PEPTIDE6628,PEPTIDE6628,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6628{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6628,PEPTIDE6628,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6628","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.2.3.4.4.1","PAMPA":"-5.49","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"43.17","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6628","TPSA":"235.46","T_PAMPA":"41.01","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":959,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6629,PEPTIDE6629,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6629","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.2.4.2.4.1","PAMPA":"-6.19","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.87","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6629","TPSA":"244.25","T_PAMPA":"10.14","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":960,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"150.0","HELM":"PEPTIDE6630{[ac-].[dP].[Me_dL].T.[dL].[Me_dL].[meL].[meA].L.P}$PEPTIDE6630,PEPTIDE6630,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6630{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6630,PEPTIDE6630,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6630","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.2.4.3.3.1","PAMPA":"-5.59","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6630","TPSA":"235.46","T_PAMPA":"34.0","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":961,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"155.0","HELM":"PEPTIDE6631{[ac-].[dP].[Me_dL].T.[dL].[Me_dL].[meL].[Me_dA].L.P}$PEPTIDE6631,PEPTIDE6631,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6631{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6631,PEPTIDE6631,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6631","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.2.4.3.4.1","PAMPA":"-5.48","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.48","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.05","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6631","TPSA":"235.46","T_PAMPA":"42.38","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":962,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"156.0","HELM":"PEPTIDE6632{[ac-].[dP].[Me_dL].T.[dL].[Me_dL].[Me_dL].A.L.P}$PEPTIDE6632,PEPTIDE6632,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6632{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6632,PEPTIDE6632,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6632","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.2.4.4.1.1","PAMPA":"-7.24","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"121.45","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6632","TPSA":"244.25","T_PAMPA":"1.0","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":963,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"159.0","HELM":"PEPTIDE6633{[ac-].[dP].[Me_dL].T.[dL].[Me_dL].[Me_dL].[dA].L.P}$PEPTIDE6633,PEPTIDE6633,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6633{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6633,PEPTIDE6633,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6633","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.2.4.4.2.1","PAMPA":"-5.62","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"58.57","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'Me_dL', 'dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6633","TPSA":"244.25","T_PAMPA":"32.91","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":964,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"167.0","HELM":"PEPTIDE6634{[ac-].[dP].[Me_dL].T.[dL].[Me_dL].[Me_dL].[meA].L.P}$PEPTIDE6634,PEPTIDE6634,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6634{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6634,PEPTIDE6634,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6634","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.2.4.4.3.1","PAMPA":"-5.62","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"64.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'Me_dL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6634","TPSA":"235.46","T_PAMPA":"32.41","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":965,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"160.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"165.0","HELM":"PEPTIDE6635{[ac-].[dP].[Me_dL].T.[dL].[Me_dL].[Me_dL].[Me_dA].L.P}$PEPTIDE6635,PEPTIDE6635,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6635{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6635,PEPTIDE6635,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6635","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.2.4.4.4.1","PAMPA":"-5.7","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"64.87","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6635","TPSA":"235.46","T_PAMPA":"27.99","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":966,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"150.0","HELM":"PEPTIDE6636{[ac-].[dP].[Me_dL].T.[meL].L.[meL].[Me_dA].L.P}$PEPTIDE6636,PEPTIDE6636,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6636{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6636,PEPTIDE6636,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6636","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.3.1.3.4.1","PAMPA":"-5.46","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.25","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'L', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6636","TPSA":"235.46","T_PAMPA":"43.91","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":967,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"147.0","HELM":"PEPTIDE6637{[ac-].[dP].[Me_dL].T.[meL].[dL].[meL].[meA].L.P}$PEPTIDE6637,PEPTIDE6637,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6637{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6637,PEPTIDE6637,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6637","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.3.2.3.3.1","PAMPA":"-6.01","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6637","TPSA":"235.46","T_PAMPA":"15.03","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":968,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"148.0","HELM":"PEPTIDE6638{[ac-].[dP].[Me_dL].T.[meL].[Me_dL].[dL].[Me_dA].L.P}$PEPTIDE6638,PEPTIDE6638,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6638{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6638,PEPTIDE6638,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6638","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.3.4.2.4.1","PAMPA":"-6.45","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.45","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"105.73","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'Me_dL', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6638","TPSA":"235.46","T_PAMPA":"5.73","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":969,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"159.0","HELM":"PEPTIDE6639{[ac-].[dP].[Me_dL].T.[meL].[Me_dL].[meL].[meA].L.P}$PEPTIDE6639,PEPTIDE6639,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6639{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6639,PEPTIDE6639,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6639","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_7.3.4.3.3.1","PAMPA":"-5.7","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.79","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'Me_dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6639","TPSA":"226.67","T_PAMPA":"28.29","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":970,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"157.0","HELM":"PEPTIDE6640{[ac-].[dP].[Me_dL].T.[meL].[Me_dL].[Me_dL].[Me_dA].L.P}$PEPTIDE6640,PEPTIDE6640,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6640{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6640,PEPTIDE6640,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6640","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_7.3.4.4.4.1","PAMPA":"-6.45","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.45","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"102.04","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'Me_dL', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6640","TPSA":"226.67","T_PAMPA":"5.73","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":971,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.721966148","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.894122908","BCUT2D_MRHI":"-2.01e-16","BCUT2D_MRLOW":"-1.135801601","BCUT2D_MWHI":"4.64e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.029499587","BertzCT":"5531.252351","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.366197183","FpDensityMorgan3":"1.957746479","FractionCSP3":"0.803921569","H2O_3DPSA":"188.0","HELM":"PEPTIDE6641{[ac-].[dP].[Me_dL].T.[Me_dL].L.L.A.L.P}$PEPTIDE6641,PEPTIDE6641,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6641{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6641,PEPTIDE6641,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6641","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_7.4.1.1.1.1","PAMPA":"-5.7","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"76.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'L', 'L', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"174.0","HELM":"PEPTIDE6642{[ac-].[dP].[Me_dL].T.[Me_dL].L.L.[meA].L.P}$PEPTIDE6642,PEPTIDE6642,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6642{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6642,PEPTIDE6642,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6642","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.4.1.1.3.1","PAMPA":"-6.8","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.8","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"119.3","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'L', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6642","TPSA":"244.25","T_PAMPA":"3.0","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":973,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6643,PEPTIDE6643,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6643","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.4.1.3.3.1","PAMPA":"-5.51","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"36.09","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'L', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6643","TPSA":"235.46","T_PAMPA":"39.83","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":974,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"146.0","HELM":"PEPTIDE6644{[ac-].[dP].[Me_dL].T.[Me_dL].L.[Me_dL].[Me_dA].L.P}$PEPTIDE6644,PEPTIDE6644,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6644{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6644,PEPTIDE6644,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6644","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.4.1.4.4.1","PAMPA":"-5.55","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.55","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"50.26","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'L', 'Me_dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6644","TPSA":"235.46","T_PAMPA":"36.98","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":975,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"167.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"166.0","HELM":"PEPTIDE6645{[ac-].[dP].[Me_dL].T.[Me_dL].[dL].L.[meA].L.P}$PEPTIDE6645,PEPTIDE6645,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6645{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6645,PEPTIDE6645,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6645","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.4.2.1.3.1","PAMPA":"-6.85","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"117.03","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'dL', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"181.0","HELM":"PEPTIDE6646{[ac-].[dP].[Me_dL].T.[Me_dL].[dL].[dL].[Me_dA].L.P}$PEPTIDE6646,PEPTIDE6646,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6646{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6646,PEPTIDE6646,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6646","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.4.2.2.4.1","PAMPA":"-6.2","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"82.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'dL', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6646","TPSA":"244.25","T_PAMPA":"10.0","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":977,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6647,PEPTIDE6647,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6647","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.4.2.3.3.1","PAMPA":"-5.58","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"36.95","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6648,PEPTIDE6648,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6648","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.4.2.3.4.1","PAMPA":"-5.51","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.11","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'dL', 'meL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6648","TPSA":"235.46","T_PAMPA":"39.76","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":979,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6649,PEPTIDE6649,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6649","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_7.4.2.4.1.1","PAMPA":"-6.76","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.76","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"114.14","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'dL', 'Me_dL', 'A', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6649","TPSA":"244.25","T_PAMPA":"3.0","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":980,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"164.0","HELM":"PEPTIDE6650{[ac-].[dP].[Me_dL].T.[Me_dL].[meL].L.[meA].L.P}$PEPTIDE6650,PEPTIDE6650,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6650{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6650,PEPTIDE6650,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6650","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.4.3.1.3.1","PAMPA":"-6.45","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.45","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"101.33","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'meL', 'L', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6650","TPSA":"235.46","T_PAMPA":"5.73","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":981,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"142.0","HELM":"PEPTIDE6651{[ac-].[dP].[Me_dL].T.[Me_dL].[meL].[meL].[meA].L.P}$PEPTIDE6651,PEPTIDE6651,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6651{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6651,PEPTIDE6651,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6651","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_7.4.3.3.3.1","PAMPA":"-5.79","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.79","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"58.6","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6652,PEPTIDE6652,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6652","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.4.4.1.4.1","PAMPA":"-5.86","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"95.17","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'L', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6652","TPSA":"235.46","T_PAMPA":"20.32","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":983,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6653,PEPTIDE6653,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6653","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_7.4.4.2.4.1","PAMPA":"-5.09","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.97","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6653","TPSA":"235.46","T_PAMPA":"73.79","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":984,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6654,PEPTIDE6654,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6654","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_7.4.4.3.3.1","PAMPA":"-5.72","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"66.2","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'meL', 'meA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6654","TPSA":"226.67","T_PAMPA":"27.12","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":985,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6655,PEPTIDE6655,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6655","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_8.1.1.2.1.1","PAMPA":"-7.4","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"67.95","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6655","TPSA":"261.83","T_PAMPA":"1.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":986,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"173.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"169.0","HELM":"PEPTIDE6656{[ac-].[dP].[Me_dL].T.L.L.[meL].[meA].L.[dP]}$PEPTIDE6656,PEPTIDE6656,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6656{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6656,PEPTIDE6656,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6656","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_8.1.1.3.3.1","PAMPA":"-6.31","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.24","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6656","TPSA":"244.25","T_PAMPA":"7.84","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":987,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6657,PEPTIDE6657,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6657","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_8.1.1.3.4.1","PAMPA":"-6.41","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"101.3","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'L', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6657","TPSA":"244.25","T_PAMPA":"6.0","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":988,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"181.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"179.0","HELM":"PEPTIDE6658{[ac-].[dP].[Me_dL].T.L.[dL].[dL].[dA].L.[dP]}$PEPTIDE6658,PEPTIDE6658,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6658{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6658,PEPTIDE6658,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6658","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_8.1.2.2.2.1","PAMPA":"-7.33","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"106.72","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6658","TPSA":"261.83","T_PAMPA":"1.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":989,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6659,PEPTIDE6659,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6659","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_8.1.2.3.3.1","PAMPA":"-5.22","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.3","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6659","TPSA":"244.25","T_PAMPA":"62.91","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":990,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.723223174","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.898256713","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135897292","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.006595389","BertzCT":"5531.252351","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"169.0","HELM":"PEPTIDE6660{[ac-].[dP].[Me_dL].T.L.[dL].[Me_dL].A.L.[dP]}$PEPTIDE6660,PEPTIDE6660,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6660{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6660,PEPTIDE6660,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6660","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_8.1.2.4.1.1","PAMPA":"-6.93","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"107.21","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'dL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6660","TPSA":"253.04","T_PAMPA":"1.93","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":991,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6661,PEPTIDE6661,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6661","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_8.1.2.4.4.1","PAMPA":"-7.06","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"110.34","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6661","TPSA":"244.25","T_PAMPA":"1.0","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":992,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"155.0","HELM":"PEPTIDE6662{[ac-].[dP].[Me_dL].T.L.[meL].L.[meA].L.[dP]}$PEPTIDE6662,PEPTIDE6662,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6662{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6662,PEPTIDE6662,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6662","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_8.1.3.1.3.1","PAMPA":"-5.46","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.79","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'meL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6662","TPSA":"244.25","T_PAMPA":"43.72","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":993,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"181.0","HELM":"PEPTIDE6663{[ac-].[dP].[Me_dL].T.L.[meL].[Me_dL].[meA].L.[dP]}$PEPTIDE6663,PEPTIDE6663,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6663{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6663,PEPTIDE6663,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6663","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_8.1.3.4.3.1","PAMPA":"-5.73","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.73","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"67.23","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'meL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6663","TPSA":"235.46","T_PAMPA":"26.26","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":994,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"132.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"132.0","HELM":"PEPTIDE6664{[ac-].[dP].[Me_dL].T.L.[Me_dL].[meL].[Me_dA].L.[dP]}$PEPTIDE6664,PEPTIDE6664,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6664{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6664,PEPTIDE6664,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6664","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_8.1.4.3.4.1","PAMPA":"-5.77","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.77","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'L', 'Me_dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6664","TPSA":"235.46","T_PAMPA":"24.63","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":995,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"201.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"193.0","HELM":"PEPTIDE6665{[ac-].[dP].[Me_dL].T.[dL].L.L.[meA].L.[dP]}$PEPTIDE6665,PEPTIDE6665,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6665{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6665,PEPTIDE6665,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6665","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_8.2.1.1.3.1","PAMPA":"-6.05","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"74.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'L', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6666,PEPTIDE6666,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6666","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"-6.4","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_8.2.2.1.1.1","PAMPA":"-7.82","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"109.5","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'dL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6666","TPSA":"261.83","T_PAMPA":"0.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":997,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6667,PEPTIDE6667,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6667","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_8.2.2.2.1.1","PAMPA":"-6.92","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"98.01","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6668,PEPTIDE6668,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6668","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_8.2.2.2.2.1","PAMPA":"-8.7","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-8.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"108.94","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6668","TPSA":"261.83","T_PAMPA":"0.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":999,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6669,PEPTIDE6669,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6669","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_8.2.2.2.4.1","PAMPA":"-6.12","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.5","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6669","TPSA":"253.04","T_PAMPA":"11.69","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":1000,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.726960791","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.897192388","BCUT2D_MRHI":"-1.64e-16","BCUT2D_MRLOW":"-1.135908062","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.06527165","BertzCT":"5643.16084","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"182.0","HELM":"PEPTIDE6670{[ac-].[dP].[Me_dL].T.[dL].[dL].[meL].[meA].L.[dP]}$PEPTIDE6670,PEPTIDE6670,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6670{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6670,PEPTIDE6670,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6670","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_8.2.2.3.3.1","PAMPA":"-5.25","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"35.54","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6670","TPSA":"244.25","T_PAMPA":"60.8","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1001,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6671,PEPTIDE6671,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6671","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_8.2.3.1.3.1","PAMPA":"-5.43","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.64","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'meL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6671","TPSA":"244.25","T_PAMPA":"46.1","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1002,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"158.0","HELM":"PEPTIDE6672{[ac-].[dP].[Me_dL].T.[dL].[meL].[dL].[Me_dA].L.[dP]}$PEPTIDE6672,PEPTIDE6672,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6672{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6672,PEPTIDE6672,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6672","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_8.2.3.2.4.1","PAMPA":"-5.61","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.61","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.02","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'meL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6672","TPSA":"244.25","T_PAMPA":"33.17","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1003,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6673,PEPTIDE6673,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6673","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_8.2.3.3.1.1","PAMPA":"-5.3","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"34.84","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'meL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6673","TPSA":"244.25","T_PAMPA":"56.59","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1004,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"153.0","HELM":"PEPTIDE6674{[ac-].[dP].[Me_dL].T.[dL].[meL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6674,PEPTIDE6674,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6674{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6674,PEPTIDE6674,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6674","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_8.2.3.4.4.1","PAMPA":"-5.19","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"41.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6674","TPSA":"235.46","T_PAMPA":"65.46","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1005,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.724859375","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.895905973","BCUT2D_MRHI":"-1.89e-16","BCUT2D_MRLOW":"-1.136014557","BCUT2D_MWHI":"3.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.018031639","BertzCT":"5531.252351","CHCl3_3DPSA":"177.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.774647887","FpDensityMorgan2":"1.38028169","FpDensityMorgan3":"1.985915493","FractionCSP3":"0.803921569","H2O_3DPSA":"174.0","HELM":"PEPTIDE6675{[ac-].[dP].[Me_dL].T.[dL].[Me_dL].[dL].A.L.[dP]}$PEPTIDE6675,PEPTIDE6675,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6675{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6675,PEPTIDE6675,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6675","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_8.2.4.2.1.1","PAMPA":"-5.92","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.61","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6676,PEPTIDE6676,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6676","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_8.2.4.2.2.1","PAMPA":"-6.85","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"106.33","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6676","TPSA":"253.04","T_PAMPA":"2.0","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":1007,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6677,PEPTIDE6677,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6677","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_8.2.4.3.3.1","PAMPA":"-5.64","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"30.86","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'dL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.723329095","BCUT2D_LOGPHI":"-3.2e-16","BCUT2D_LOGPLOW":"-2.89165356","BCUT2D_MRHI":"-1.94e-16","BCUT2D_MRLOW":"-1.135803765","BCUT2D_MWHI":"3.94e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.085525902","BertzCT":"5643.16084","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"159.0","HELM":"PEPTIDE6678{[ac-].[dP].[Me_dL].T.[meL].L.L.[meA].L.[dP]}$PEPTIDE6678,PEPTIDE6678,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6678{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6678,PEPTIDE6678,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6678","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_8.3.1.1.3.1","PAMPA":"-6.57","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.57","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"98.65","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'L', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6678","TPSA":"244.25","T_PAMPA":"4.31","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1009,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6679,PEPTIDE6679,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6679","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_8.3.1.3.3.1","PAMPA":"-5.43","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"80.31","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'L', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6679","TPSA":"235.46","T_PAMPA":"45.86","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1010,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"163.0","HELM":"PEPTIDE6680{[ac-].[dP].[Me_dL].T.[meL].L.[Me_dL].[meA].L.[dP]}$PEPTIDE6680,PEPTIDE6680,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6680{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6680,PEPTIDE6680,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6680","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_8.3.1.4.3.1","PAMPA":"-5.41","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.39","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'L', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6680","TPSA":"235.46","T_PAMPA":"47.05","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1011,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"125.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"126.0","HELM":"PEPTIDE6681{[ac-].[dP].[Me_dL].T.[meL].[dL].[meL].A.L.[dP]}$PEPTIDE6681,PEPTIDE6681,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6681{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6681,PEPTIDE6681,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6681","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_8.3.2.3.1.1","PAMPA":"-7.0","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"99.24","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'dL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6681","TPSA":"244.25","T_PAMPA":"2.0","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1012,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"147.0","HELM":"PEPTIDE6682{[ac-].[dP].[Me_dL].T.[meL].[dL].[meL].[meA].L.[dP]}$PEPTIDE6682,PEPTIDE6682,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6682{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6682,PEPTIDE6682,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6682","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_8.3.2.3.3.1","PAMPA":"-5.45","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.45","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"78.67","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6682","TPSA":"235.46","T_PAMPA":"44.46","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1013,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.14e-16","BCUT2D_CHGLO":"-2.728258703","BCUT2D_LOGPHI":"-3.18e-16","BCUT2D_LOGPLOW":"-2.88975753","BCUT2D_MRHI":"-1.71e-16","BCUT2D_MRLOW":"-1.13599354","BCUT2D_MWHI":"4.3e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.100041524","BertzCT":"5643.16084","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"173.0","HELM":"PEPTIDE6683{[ac-].[dP].[Me_dL].T.[meL].[dL].[Me_dL].A.L.[dP]}$PEPTIDE6683,PEPTIDE6683,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6683{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6683,PEPTIDE6683,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6683","Ipc":"6.790000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.82901558","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82901558","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.061508423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.258782194","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_8.3.2.4.1.1","PAMPA":"-6.55","PC1":"-3.325312312","PC2":"-5.328612345","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.55","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"95.96","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'dL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6683","TPSA":"244.25","T_PAMPA":"4.59","VSA_EState1":"793.700517","VSA_EState10":"0.0","VSA_EState2":"152.0891143","VSA_EState3":"-12.82084296","VSA_EState4":"0.0","VSA_EState5":"-82.46591823","VSA_EState6":"-67.1437061","VSA_EState7":"-67.63728077","VSA_EState8":"-110.0552166","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1014,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"166.0","HELM":"PEPTIDE6684{[ac-].[dP].[Me_dL].T.[meL].[meL].L.[Me_dA].L.[dP]}$PEPTIDE6684,PEPTIDE6684,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6684{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6684,PEPTIDE6684,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6684","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_8.3.3.1.4.1","PAMPA":"-5.43","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"15.82","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'meL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6684","TPSA":"235.46","T_PAMPA":"45.94","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1015,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.99e-16","BCUT2D_CHGLO":"-2.732208957","BCUT2D_LOGPHI":"-3.72e-16","BCUT2D_LOGPLOW":"-2.888510242","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.136171018","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.112428343","BertzCT":"5643.16084","CHCl3_3DPSA":"177.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.986111111","FractionCSP3":"0.807692308","H2O_3DPSA":"174.0","HELM":"PEPTIDE6685{[ac-].[dP].[Me_dL].T.[meL].[Me_dL].L.A.L.[dP]}$PEPTIDE6685,PEPTIDE6685,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6685{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6685,PEPTIDE6685,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6685","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_8.3.4.1.1.1","PAMPA":"-6.72","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"103.69","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'Me_dL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6685","TPSA":"244.25","T_PAMPA":"3.0","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1016,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"142.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"140.0","HELM":"PEPTIDE6686{[ac-].[dP].[Me_dL].T.[meL].[Me_dL].[meL].[meA].L.[dP]}$PEPTIDE6686,PEPTIDE6686,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6686{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6686,PEPTIDE6686,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6686","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_8.3.4.3.3.1","PAMPA":"-5.36","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6686","TPSA":"226.67","T_PAMPA":"51.31","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":1017,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"166.0","HELM":"PEPTIDE6687{[ac-].[dP].[Me_dL].T.[meL].[Me_dL].[meL].[Me_dA].L.[dP]}$PEPTIDE6687,PEPTIDE6687,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6687{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6687,PEPTIDE6687,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6687","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_8.3.4.3.4.1","PAMPA":"-5.58","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.51","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'Me_dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6687","TPSA":"226.67","T_PAMPA":"35.35","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":1018,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"146.0","HELM":"PEPTIDE6688{[ac-].[dP].[Me_dL].T.[meL].[Me_dL].[Me_dL].[meA].L.[dP]}$PEPTIDE6688,PEPTIDE6688,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6688{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6688,PEPTIDE6688,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6688","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_8.3.4.4.3.1","PAMPA":"-5.68","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.56","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'meL', 'Me_dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6688","TPSA":"226.67","T_PAMPA":"29.0","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":1019,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6689,PEPTIDE6689,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6689","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_8.4.1.3.4.1","PAMPA":"-5.63","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"71.8","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'L', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6689","TPSA":"235.46","T_PAMPA":"32.31","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1020,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6690,PEPTIDE6690,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6690","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_8.4.2.3.3.1","PAMPA":"-5.08","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.08","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"19.85","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6690","TPSA":"235.46","T_PAMPA":"74.4","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1021,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/dP/\">[dP]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6691,PEPTIDE6691,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6691","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_8.4.4.3.3.1","PAMPA":"-5.56","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.56","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.19","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'dP', 'Me_dL', 'T', 'Me_dL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6691","TPSA":"226.67","T_PAMPA":"36.81","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":1022,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"186.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"191.0","HELM":"PEPTIDE6692{[ac-].P.[meL].T.L.L.L.A.[dL].P}$PEPTIDE6692,PEPTIDE6692,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6692{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6692,PEPTIDE6692,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6692","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_9.1.1.1.1.2","PAMPA":"-6.59","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"107.58","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'L', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6692","TPSA":"261.83","T_PAMPA":"4.04","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":1023,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"213.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"207.0","HELM":"PEPTIDE6693{[ac-].P.[meL].T.L.L.[dL].A.[dL].P}$PEPTIDE6693,PEPTIDE6693,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6693{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6693,PEPTIDE6693,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6693","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_9.1.1.2.1.2","PAMPA":"-7.44","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"106.36","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 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20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6694","TPSA":"261.83","T_PAMPA":"6.35","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":1025,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6695,PEPTIDE6695,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6695","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.1.1.2.4.2","PAMPA":"-6.66","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"108.23","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6695","TPSA":"253.04","T_PAMPA":"3.42","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":1026,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6696,PEPTIDE6696,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6696","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.1.1.3.3.2","PAMPA":"-6.58","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"105.03","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'L', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6696","TPSA":"244.25","T_PAMPA":"4.09","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1027,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6697,PEPTIDE6697,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6697","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.1.1.3.4.2","PAMPA":"-6.29","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6699,PEPTIDE6699,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6699","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.1.2.2.4.2","PAMPA":"-6.9","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.9","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"110.41","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'dL', 'dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6700,PEPTIDE6700,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6700","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.1.2.3.1.2","PAMPA":"-5.86","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.34","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'dL', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6700","TPSA":"253.04","T_PAMPA":"19.96","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":1031,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6701,PEPTIDE6701,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6701","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.1.3.1.3.2","PAMPA":"-6.0","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.65","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'L', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6701","TPSA":"244.25","T_PAMPA":"14.88","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1032,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6702,PEPTIDE6702,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6702","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.1.3.4.1.2","PAMPA":"-6.21","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"112.73","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'Me_dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6702","TPSA":"244.25","T_PAMPA":"9.0","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1033,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6703,PEPTIDE6703,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6703","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.1.3.4.3.2","PAMPA":"-6.26","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.26","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"90.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'meL', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6703","TPSA":"235.46","T_PAMPA":"8.44","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1034,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"142.0","HELM":"PEPTIDE6704{[ac-].P.[meL].T.L.[Me_dL].[meL].[meA].[dL].P}$PEPTIDE6704,PEPTIDE6704,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6704{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6704,PEPTIDE6704,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6704","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.1.4.3.3.2","PAMPA":"-5.58","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"50.27","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'Me_dL', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6704","TPSA":"235.46","T_PAMPA":"34.21","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1035,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6705,PEPTIDE6705,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6705","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.1.4.3.4.2","PAMPA":"-5.82","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"64.19","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'L', 'Me_dL', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6705","TPSA":"235.46","T_PAMPA":"21.48","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1036,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.714113748","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.901721857","BCUT2D_MRHI":"-2e-16","BCUT2D_MRLOW":"-1.135621365","BCUT2D_MWHI":"5.38e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.935878917","BertzCT":"5419.642436","CHCl3_3DPSA":"196.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.742857143","FpDensityMorgan2":"1.271428571","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"191.0","HELM":"PEPTIDE6706{[ac-].P.[meL].T.[dL].L.L.A.[dL].P}$PEPTIDE6706,PEPTIDE6706,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6706{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6706,PEPTIDE6706,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6706","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_9.2.1.1.1.2","PAMPA":"-7.05","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"106.75","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'L', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6706","TPSA":"261.83","T_PAMPA":"2.0","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":1037,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"187.0","HELM":"PEPTIDE6707{[ac-].P.[meL].T.[dL].L.L.[meA].[dL].P}$PEPTIDE6707,PEPTIDE6707,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6707{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6707,PEPTIDE6707,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6707","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.2.1.1.3.2","PAMPA":"-6.04","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.04","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.33","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'L', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/P/\">P</a>}$PEPTIDE6708,PEPTIDE6708,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6708","Ipc":"3.5699999999999997e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.2675538","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2675538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.015198159","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.987681988","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L1_9.2.1.2.1.2","PAMPA":"-6.67","PC1":"-3.116210679","PC2":"-5.551206901","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.28","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6708","TPSA":"261.83","T_PAMPA":"3.37","VSA_EState1":"751.5745336","VSA_EState10":"0.0","VSA_EState2":"155.9563101","VSA_EState3":"-18.69114659","VSA_EState4":"0.0","VSA_EState5":"-80.0538461","VSA_EState6":"-65.17886133","VSA_EState7":"-66.07062086","VSA_EState8":"-94.3697022","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1371037"},"row_index":1039,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6709,PEPTIDE6709,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6709","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.2.1.3.1.2","PAMPA":"-5.82","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.67","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6709","TPSA":"253.04","T_PAMPA":"21.7","VSA_EState1":"772.2855915","VSA_EState10":"0.0","VSA_EState2":"154.1679145","VSA_EState3":"-15.95583788","VSA_EState4":"0.0","VSA_EState5":"-81.23531148","VSA_EState6":"-66.12731327","VSA_EState7":"-66.77426985","VSA_EState8":"-101.9441068","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":1040,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6710,PEPTIDE6710,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6710","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.2.1.3.3.2","PAMPA":"-5.48","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.48","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"56.1","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6710","TPSA":"244.25","T_PAMPA":"41.14","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1041,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6711,PEPTIDE6711,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6711","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.2.1.3.4.2","PAMPA":"-5.78","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.78","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.69","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6711","TPSA":"244.25","T_PAMPA":"23.25","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1042,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6712,PEPTIDE6712,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6712","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.2.1.4.3.2","PAMPA":"-5.25","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"40.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'L', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6712","TPSA":"244.25","T_PAMPA":"59.38","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1043,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"186.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"199.0","HELM":"PEPTIDE6713{[ac-].P.[meL].T.[dL].[dL].L.[Me_dA].[dL].P}$PEPTIDE6713,PEPTIDE6713,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6713{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6713,PEPTIDE6713,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6713","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.2.2.1.4.2","PAMPA":"-5.9","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.9","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"24.64","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'L', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6714,PEPTIDE6714,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6714","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.2.2.2.4.2","PAMPA":"-6.95","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.95","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"92.71","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6714","TPSA":"253.04","T_PAMPA":"1.79","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":1045,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6715,PEPTIDE6715,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6715","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.2.2.3.4.2","PAMPA":"-5.76","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.76","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"24.38","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6716,PEPTIDE6716,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6716","Ipc":"9.060000000000001e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.35464058","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35464058","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.030000158","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.043157194","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.2.2.4.1.2","PAMPA":"-5.5","PC1":"-3.095794981","PC2":"-5.486768062","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.51","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'Me_dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6717,PEPTIDE6717,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6717","Ipc":"3.6000000000000005e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.40744217","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40744217","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.041033322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.078365805","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.2.2.4.3.2","PAMPA":"-5.52","PC1":"-3.180611581","PC2":"-5.366565958","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"26.3","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'dL', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6717","TPSA":"244.25","T_PAMPA":"38.2","VSA_EState1":"792.682343","VSA_EState10":"0.0","VSA_EState2":"152.3830672","VSA_EState3":"-13.23031165","VSA_EState4":"0.0","VSA_EState5":"-82.30360253","VSA_EState6":"-67.05297601","VSA_EState7":"-67.36754773","VSA_EState8":"-109.4443056","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1048,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6718,PEPTIDE6718,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6718","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.2.3.1.1.2","PAMPA":"-6.09","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"84.43","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6718","TPSA":"253.04","T_PAMPA":"12.15","VSA_EState1":"772.5684784","VSA_EState10":"0.0","VSA_EState2":"154.0713562","VSA_EState3":"-15.82441975","VSA_EState4":"0.0","VSA_EState5":"-81.27540261","VSA_EState6":"-66.15016763","VSA_EState7":"-66.8445145","VSA_EState8":"-102.1286634","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":1049,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6719,PEPTIDE6719,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6719","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.2.3.1.3.2","PAMPA":"-5.31","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"47.7","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'L', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6720,PEPTIDE6720,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6720","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.2.3.1.4.2","PAMPA":"-5.61","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.61","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"43.32","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'L', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6720","TPSA":"244.25","T_PAMPA":"32.16","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1051,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6721,PEPTIDE6721,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6721","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.2.3.2.1.2","PAMPA":"-5.93","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.45","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6722,PEPTIDE6722,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6722","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.2.3.2.2.2","PAMPA":"-5.96","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"91.39","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6723,PEPTIDE6723,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6723","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.2.3.3.1.2","PAMPA":"-5.37","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.37","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.72","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6723","TPSA":"244.25","T_PAMPA":"49.82","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1054,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.735937779","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.892238239","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136238488","BCUT2D_MWHI":"5.93e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.148948882","BertzCT":"5755.362918","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.315068493","FpDensityMorgan3":"1.876712329","FractionCSP3":"0.811320755","H2O_3DPSA":"149.0","HELM":"PEPTIDE6724{[ac-].P.[meL].T.[dL].[meL].[meL].[Me_dA].[dL].P}$PEPTIDE6724,PEPTIDE6724,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6724{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6724,PEPTIDE6724,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6724","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.2.3.3.4.2","PAMPA":"-5.48","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.48","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"19.65","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6724","TPSA":"235.46","T_PAMPA":"41.13","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1055,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"173.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"189.0","HELM":"PEPTIDE6725{[ac-].P.[meL].T.[dL].[meL].[Me_dL].A.[dL].P}$PEPTIDE6725,PEPTIDE6725,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6725{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6725,PEPTIDE6725,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6725","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.2.3.4.1.2","PAMPA":"-5.29","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"45.44","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'meL', 'Me_dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6725","TPSA":"244.25","T_PAMPA":"55.83","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1056,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.726633485","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.89433141","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.136018488","BCUT2D_MWHI":"6.75e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.075431039","BertzCT":"5643.16084","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.902777778","FractionCSP3":"0.807692308","H2O_3DPSA":"178.0","HELM":"PEPTIDE6726{[ac-].P.[meL].T.[dL].[Me_dL].L.[meA].[dL].P}$PEPTIDE6726,PEPTIDE6726,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6726{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6726,PEPTIDE6726,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6726","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.2.4.1.3.2","PAMPA":"-5.18","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"39.56","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'L', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6726","TPSA":"244.25","T_PAMPA":"65.05","VSA_EState1":"792.846787","VSA_EState10":"0.0","VSA_EState2":"152.3814742","VSA_EState3":"-13.1938588","VSA_EState4":"0.0","VSA_EState5":"-82.34369366","VSA_EState6":"-67.07583038","VSA_EState7":"-67.43779238","VSA_EState8":"-109.5104193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1057,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6727,PEPTIDE6727,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6727","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.2.4.1.4.2","PAMPA":"-5.21","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"35.07","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'L', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6729,PEPTIDE6729,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6729","Ipc":"3.26e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43783441","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43783441","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.036065506","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.086932626","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.2.4.2.2.2","PAMPA":"-6.15","PC1":"-3.1216092","PC2":"-5.466597583","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"92.55","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/P/\">P</a>}$PEPTIDE6730,PEPTIDE6730,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6730","Ipc":"2.2500000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.49063601","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49063601","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.047098669","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.122141236","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.2.4.2.3.2","PAMPA":"-5.27","PC1":"-3.219323638","PC2":"-5.342055643","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.27","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"29.81","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6731,PEPTIDE6731,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6731","Ipc":"2.3800000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.59233021","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.59233021","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.061900668","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.177616442","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.2.4.3.3.2","PAMPA":"-5.3","PC1":"-3.327695912","PC2":"-5.220914524","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"24.85","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6731","TPSA":"235.46","T_PAMPA":"54.86","VSA_EState1":"814.0595455","VSA_EState10":"0.0","VSA_EState2":"150.1930786","VSA_EState3":"-10.05855008","VSA_EState4":"0.0","VSA_EState5":"-83.52515904","VSA_EState6":"-68.02428232","VSA_EState7":"-68.14144136","VSA_EState8":"-117.5865246","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1062,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.733324308","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.89319433","BCUT2D_MRHI":"-2.04e-16","BCUT2D_MRLOW":"-1.136230776","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.089930041","BertzCT":"5643.16084","CHCl3_3DPSA":"176.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.763888889","FpDensityMorgan2":"1.361111111","FpDensityMorgan3":"1.958333333","FractionCSP3":"0.807692308","H2O_3DPSA":"179.0","HELM":"PEPTIDE6732{[ac-].P.[meL].T.[dL].[Me_dL].[Me_dL].A.[dL].P}$PEPTIDE6732,PEPTIDE6732,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6732{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6732,PEPTIDE6732,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6732","Ipc":"1.32e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52492119","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.52492119","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.050867505","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.142407832","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.2.4.4.1.2","PAMPA":"-5.46","PC1":"-3.228560075","PC2":"-5.335838732","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.63","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'dL', 'Me_dL', 'Me_dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6732","TPSA":"244.25","T_PAMPA":"42.26","VSA_EState1":"793.5303866","VSA_EState10":"0.0","VSA_EState2":"152.0829606","VSA_EState3":"-12.88911103","VSA_EState4":"0.0","VSA_EState5":"-82.45686799","VSA_EState6":"-67.09861957","VSA_EState7":"-67.54816348","VSA_EState8":"-109.9539184","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1063,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6733,PEPTIDE6733,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6733","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.3.1.1.1.2","PAMPA":"-7.3","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"112.53","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'L', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6734,PEPTIDE6734,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6734","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.3.1.2.4.2","PAMPA":"-7.02","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.02","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"101.21","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6734","TPSA":"244.25","T_PAMPA":"1.5","VSA_EState1":"793.0840057","VSA_EState10":"0.0","VSA_EState2":"152.3346808","VSA_EState3":"-13.07264365","VSA_EState4":"0.0","VSA_EState5":"-82.35274389","VSA_EState6":"-67.12091691","VSA_EState7":"-67.52690967","VSA_EState8":"-109.6788057","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1065,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6735,PEPTIDE6735,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6735","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.3.1.3.3.2","PAMPA":"-7.08","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.08","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"106.87","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6735","TPSA":"235.46","T_PAMPA":"1.32","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1066,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"165.0","HELM":"PEPTIDE6736{[ac-].P.[meL].T.[meL].L.[meL].[Me_dA].[dL].P}$PEPTIDE6736,PEPTIDE6736,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6736{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6736,PEPTIDE6736,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6736","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.3.1.3.4.2","PAMPA":"-6.0","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.83","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'L', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6736","TPSA":"235.46","T_PAMPA":"14.77","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1067,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6737,PEPTIDE6737,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6737","Ipc":"9.870000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.79473039","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.79473039","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.057739587","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.238515598","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.3.2.2.4.2","PAMPA":"-6.14","PC1":"-3.282029693","PC2":"-5.34599155","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.14","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"96.71","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'dL', 'dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6739,PEPTIDE6739,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6739","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.3.3.1.1.2","PAMPA":"-7.26","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.26","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"108.6","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'L', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6739","TPSA":"244.25","T_PAMPA":"1.0","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1070,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"142.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"139.0","HELM":"PEPTIDE6740{[ac-].P.[meL].T.[meL].[meL].L.[meA].[dL].P}$PEPTIDE6740,PEPTIDE6740,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6740{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6740,PEPTIDE6740,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6740","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.3.3.1.3.2","PAMPA":"-6.08","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.08","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"92.08","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'L', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6740","TPSA":"235.46","T_PAMPA":"12.43","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1071,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6741,PEPTIDE6741,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6741","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.3.3.2.2.2","PAMPA":"-6.51","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"105.63","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'dL', 'dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6742,PEPTIDE6742,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6742","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.3.3.2.3.2","PAMPA":"-6.94","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"98.62","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6743,PEPTIDE6743,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6743","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.3.3.2.4.2","PAMPA":"-6.78","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.78","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"97.46","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6743","TPSA":"235.46","T_PAMPA":"2.6","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1074,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6744,PEPTIDE6744,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6744","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.3.3.3.1.2","PAMPA":"-6.69","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.69","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"94.59","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6744","TPSA":"235.46","T_PAMPA":"3.21","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1075,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"124.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"123.0","HELM":"PEPTIDE6745{[ac-].P.[meL].T.[meL].[meL].[Me_dL].[meA].[dL].P}$PEPTIDE6745,PEPTIDE6745,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6745{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6745,PEPTIDE6745,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6745","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_9.3.3.4.3.2","PAMPA":"-6.44","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.94","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6745","TPSA":"226.67","T_PAMPA":"5.68","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":1076,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6746,PEPTIDE6746,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6746","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_9.3.3.4.4.2","PAMPA":"-6.05","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.94","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'meL', 'Me_dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6746","TPSA":"226.67","T_PAMPA":"13.35","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":1077,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6747,PEPTIDE6747,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6747","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.3.4.2.3.2","PAMPA":"-6.05","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"84.34","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6747","TPSA":"235.46","T_PAMPA":"13.32","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1078,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.76e-16","BCUT2D_CHGLO":"-2.738521589","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.884997934","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136337914","BCUT2D_MWHI":"2.4e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.184121476","BertzCT":"5755.362918","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.328767123","FpDensityMorgan3":"1.890410959","FractionCSP3":"0.811320755","H2O_3DPSA":"149.0","HELM":"PEPTIDE6748{[ac-].P.[meL].T.[meL].[Me_dL].[meL].A.[dL].P}$PEPTIDE6748,PEPTIDE6748,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6748{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6748,PEPTIDE6748,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6748","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.3.4.3.1.2","PAMPA":"-5.78","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.78","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.93","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6748","TPSA":"235.46","T_PAMPA":"23.07","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1079,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6749,PEPTIDE6749,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6749","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_9.3.4.3.3.2","PAMPA":"-5.21","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"31.35","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6749","TPSA":"226.67","T_PAMPA":"62.95","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":1080,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"145.0","HELM":"PEPTIDE6750{[ac-].P.[meL].T.[meL].[Me_dL].[meL].[Me_dA].[dL].P}$PEPTIDE6750,PEPTIDE6750,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6750{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6750,PEPTIDE6750,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6750","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_9.3.4.3.4.2","PAMPA":"-5.44","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.99","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6750","TPSA":"226.67","T_PAMPA":"44.18","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":1081,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6751,PEPTIDE6751,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6751","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_9.3.4.4.3.2","PAMPA":"-5.3","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"40.11","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'meL', 'Me_dL', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6751","TPSA":"226.67","T_PAMPA":"54.78","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":1082,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"157.0","HELM":"PEPTIDE6752{[ac-].P.[meL].T.[Me_dL].L.[meL].[meA].[dL].P}$PEPTIDE6752,PEPTIDE6752,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6752{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6752,PEPTIDE6752,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6752","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.4.1.3.3.2","PAMPA":"-6.18","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"97.49","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'L', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6752","TPSA":"235.46","T_PAMPA":"10.03","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1083,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6753,PEPTIDE6753,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6753","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.4.1.3.4.2","PAMPA":"-5.96","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.88","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'L', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6753","TPSA":"235.46","T_PAMPA":"15.97","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1084,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"146.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"146.0","HELM":"PEPTIDE6754{[ac-].P.[meL].T.[Me_dL].L.[Me_dL].[Me_dA].[dL].P}$PEPTIDE6754,PEPTIDE6754,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6754{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6754,PEPTIDE6754,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6754","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.4.1.4.4.2","PAMPA":"-5.67","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"64.19","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'L', 'Me_dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6754","TPSA":"235.46","T_PAMPA":"28.91","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1085,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6755,PEPTIDE6755,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6755","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.4.2.1.1.2","PAMPA":"-6.35","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"97.38","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6756,PEPTIDE6756,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6756","Ipc":"7.81e+55","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.7419288","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.7419288","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.046706423","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.203306988","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L1_9.4.2.2.1.2","PAMPA":"-6.38","PC1":"-3.228296392","PC2":"-5.455466586","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.38","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"94.57","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6757,PEPTIDE6757,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6757","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.4.2.3.3.2","PAMPA":"-5.49","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.52","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6757","TPSA":"235.46","T_PAMPA":"40.48","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1088,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.730891169","BCUT2D_LOGPHI":"-2.93e-16","BCUT2D_LOGPLOW":"-2.888186102","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136000562","BCUT2D_MWHI":"3.83e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.157740192","BertzCT":"5755.362918","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"159.0","HELM":"PEPTIDE6758{[ac-].P.[meL].T.[Me_dL].[dL].[meL].[Me_dA].[dL].P}$PEPTIDE6758,PEPTIDE6758,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6758{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6758,PEPTIDE6758,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6758","Ipc":"5.0400000000000005e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.88181717","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.88181717","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.072541586","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.293990805","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.4.2.3.4.2","PAMPA":"-6.09","PC1":"-3.370919068","PC2":"-5.202041308","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.73","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'dL', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6758","TPSA":"235.46","T_PAMPA":"12.06","VSA_EState1":"814.1783213","VSA_EState10":"0.0","VSA_EState2":"150.2412505","VSA_EState3":"-10.03230021","VSA_EState4":"0.0","VSA_EState5":"-83.53420928","VSA_EState6":"-68.06936885","VSA_EState7":"-68.23055865","VSA_EState8":"-117.6364681","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1089,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6759,PEPTIDE6759,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6759","Ipc":"6.240000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.91220941","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.91220941","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.06757377","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.302557626","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L1_9.4.3.2.1.2","PAMPA":"-5.33","PC1":"-3.332639718","PC2":"-5.328141423","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"51.98","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'dL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6759","TPSA":"244.25","T_PAMPA":"52.66","VSA_EState1":"794.1018469","VSA_EState10":"0.0","VSA_EState2":"151.8975907","VSA_EState3":"-12.59445956","VSA_EState4":"0.0","VSA_EState5":"-82.50600935","VSA_EState6":"-67.16656047","VSA_EState7":"-67.70752542","VSA_EState8":"-110.3582161","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.184452588"},"row_index":1090,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.76e-16","BCUT2D_CHGLO":"-2.738521589","BCUT2D_LOGPHI":"-3.11e-16","BCUT2D_LOGPLOW":"-2.884997934","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136337914","BCUT2D_MWHI":"2.4e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.184121476","BertzCT":"5755.362918","CHCl3_3DPSA":"143.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.328767123","FpDensityMorgan3":"1.890410959","FractionCSP3":"0.811320755","H2O_3DPSA":"139.0","HELM":"PEPTIDE6760{[ac-].P.[meL].T.[Me_dL].[meL].[meL].A.[dL].P}$PEPTIDE6760,PEPTIDE6760,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6760{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6760,PEPTIDE6760,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6760","Ipc":"3.7e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.99929619","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.99929619","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.08237577","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.358032832","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.4.3.3.1.2","PAMPA":"-5.01","PC1":"-3.444789106","PC2":"-5.178334673","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"33.74","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'meL', 'A', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6760","TPSA":"235.46","T_PAMPA":"79.21","VSA_EState1":"815.1961625","VSA_EState10":"0.0","VSA_EState2":"149.8041604","VSA_EState3":"-9.554116116","VSA_EState4":"0.0","VSA_EState5":"-83.68747473","VSA_EState6":"-68.11501241","VSA_EState7":"-68.4111744","VSA_EState8":"-118.3158785","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1091,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6761,PEPTIDE6761,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6761","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_9.4.3.3.4.2","PAMPA":"-5.41","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"45.02","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6761","TPSA":"226.67","T_PAMPA":"46.68","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":1092,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6762,PEPTIDE6762,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6762","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_9.4.3.4.3.2","PAMPA":"-5.22","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"17.48","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'Me_dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6762","TPSA":"226.67","T_PAMPA":"61.48","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":1093,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6763,PEPTIDE6763,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6763","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_9.4.3.4.4.2","PAMPA":"-5.2","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"46.69","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'meL', 'Me_dL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6763","TPSA":"226.67","T_PAMPA":"63.6","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":1094,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.733317564","BCUT2D_LOGPHI":"-3.26e-16","BCUT2D_LOGPLOW":"-2.886136837","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.136173124","BCUT2D_MWHI":"1.35e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.168849324","BertzCT":"5755.362918","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.753424658","FpDensityMorgan2":"1.342465753","FpDensityMorgan3":"1.931506849","FractionCSP3":"0.811320755","H2O_3DPSA":"163.0","HELM":"PEPTIDE6764{[ac-].P.[meL].T.[Me_dL].[Me_dL].L.[Me_dA].[dL].P}$PEPTIDE6764,PEPTIDE6764,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6764{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6764,PEPTIDE6764,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6764","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.4.4.1.4.2","PAMPA":"-5.18","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"48.7","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'Me_dL', 'L', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6764","TPSA":"235.46","T_PAMPA":"65.15","VSA_EState1":"814.4612082","VSA_EState10":"0.0","VSA_EState2":"150.1446922","VSA_EState3":"-9.900882078","VSA_EState4":"0.0","VSA_EState5":"-83.5743004","VSA_EState6":"-68.09222322","VSA_EState7":"-68.3008033","VSA_EState8":"-117.8210247","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.214139105"},"row_index":1095,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6765,PEPTIDE6765,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6765","Ipc":"1.57e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.96501101","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.96501101","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.078606934","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.337766236","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L1_9.4.4.2.3.2","PAMPA":"-5.01","PC1":"-3.402146216","PC2":"-5.192669703","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"22.34","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'Me_dL', 'dL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.740425177","BCUT2D_LOGPHI":"-3.61e-16","BCUT2D_LOGPLOW":"-2.883563455","BCUT2D_MRHI":"-1.69e-16","BCUT2D_MRLOW":"-1.13634319","BCUT2D_MWHI":"2.61e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.242153904","BertzCT":"5867.853759","CHCl3_3DPSA":"127.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.743243243","FpDensityMorgan2":"1.283783784","FpDensityMorgan3":"1.797297297","FractionCSP3":"0.814814815","H2O_3DPSA":"126.0","HELM":"PEPTIDE6766{[ac-].P.[meL].T.[Me_dL].[Me_dL].[meL].[meA].[dL].P}$PEPTIDE6766,PEPTIDE6766,4:R3-10:R2$$$","HELM_URL":"PEPTIDE6766{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6766,PEPTIDE6766,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6766","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_9.4.4.3.3.2","PAMPA":"-5.06","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"27.58","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'Me_dL', 'meL', 'meA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6766","TPSA":"226.67","T_PAMPA":"75.46","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":1097,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE6767,PEPTIDE6767,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6767","Ipc":"9.97e+60","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"18.05209778","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"18.05209778","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.093408933","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.393241442","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L1_9.4.4.3.4.2","PAMPA":"-5.1","PC1":"-3.542925208","PC2":"-5.039892181","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"28.76","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'meL', 'T', 'Me_dL', 'Me_dL', 'meL', 'Me_dA', 'dL', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6767","TPSA":"226.67","T_PAMPA":"71.67","VSA_EState1":"835.8063742","VSA_EState10":"0.0","VSA_EState2":"147.8512618","VSA_EState3":"-6.660538639","VSA_EState4":"0.0","VSA_EState5":"-84.75576578","VSA_EState6":"-69.04067516","VSA_EState7":"-69.00445228","VSA_EState8":"-126.0295375","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240233346"},"row_index":1098,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.57e-16","BCUT2D_CHGLO":"-2.721050147","BCUT2D_LOGPHI":"-2.92e-16","BCUT2D_LOGPLOW":"-2.891728353","BCUT2D_MRHI":"-1.98e-16","BCUT2D_MRLOW":"-1.135914773","BCUT2D_MWHI":"5.5e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.997437052","BertzCT":"5419.642436","CHCl3_3DPSA":"216.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"80.91583834","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.7","FpDensityMorgan2":"1.214285714","FpDensityMorgan3":"1.742857143","FractionCSP3":"0.8","H2O_3DPSA":"215.0","HELM":"PEPTIDE6768{[ac-].P.T.[Me_dL].L.L.L.A.L.[dP]}$PEPTIDE6768,PEPTIDE6768,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6768{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6768,PEPTIDE6768,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6768","Ipc":"4.32e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.38205278","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.38205278","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.054892959","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.862487048","MinPartialCharge":"-0.458374952","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L2_1.1.1.1.1","PAMPA":"-6.81","PC1":"-3.076237277","PC2":"-5.458668604","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.81","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'L', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6768","TPSA":"261.83","T_PAMPA":"2.4","VSA_EState1":"753.4624432","VSA_EState10":"0.0","VSA_EState2":"155.9380997","VSA_EState3":"-18.49767273","VSA_EState4":"0.0","VSA_EState5":"-80.59020168","VSA_EState6":"-65.48748529","VSA_EState7":"-66.32130034","VSA_EState8":"-95.33721612","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1099,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.57e-16","BCUT2D_CHGLO":"-2.721050147","BCUT2D_LOGPHI":"-2.92e-16","BCUT2D_LOGPLOW":"-2.891728353","BCUT2D_MRHI":"-1.98e-16","BCUT2D_MRLOW":"-1.135914773","BCUT2D_MWHI":"5.5e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.997437052","BertzCT":"5419.642436","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"80.91583834","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.7","FpDensityMorgan2":"1.214285714","FpDensityMorgan3":"1.742857143","FractionCSP3":"0.8","H2O_3DPSA":"193.0","HELM":"PEPTIDE6769{[ac-].P.T.[Me_dL].L.L.L.[dA].L.[dP]}$PEPTIDE6769,PEPTIDE6769,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6769{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6769,PEPTIDE6769,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6769","Ipc":"4.32e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.38205278","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.38205278","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.054892959","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.862487048","MinPartialCharge":"-0.458374952","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L2_1.1.1.2.1","PAMPA":"-7.32","PC1":"-3.076237277","PC2":"-5.458668604","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'L', 'L', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6770,PEPTIDE6770,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6770","Ipc":"3.96e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.42215694","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.42215694","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.897695659","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_1.1.1.4.1","PAMPA":"-7.55","PC1":"-3.126557272","PC2":"-5.355734561","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.55","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'L', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6770","TPSA":"253.04","T_PAMPA":"0.0","VSA_EState1":"773.7838578","VSA_EState10":"0.0","VSA_EState2":"154.2852444","VSA_EState3":"-15.89295864","VSA_EState4":"0.0","VSA_EState5":"-81.67933605","VSA_EState6":"-66.43061946","VSA_EState7":"-66.93415932","VSA_EState8":"-102.7153621","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1101,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6771,PEPTIDE6771,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6771","Ipc":"4.32e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.38205278","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.38205278","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.054892959","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.862487048","MinPartialCharge":"-0.458374952","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L2_1.1.2.1.1","PAMPA":"-6.77","PC1":"-3.076237277","PC2":"-5.458668604","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.77","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'L', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.726560363","BCUT2D_LOGPHI":"-2.78e-16","BCUT2D_LOGPLOW":"-2.886900518","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.136054613","BCUT2D_MWHI":"6.54e-17","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.068804829","BertzCT":"5531.252351","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.61627193","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.690140845","FpDensityMorgan2":"1.211267606","FpDensityMorgan3":"1.774647887","FractionCSP3":"0.803921569","H2O_3DPSA":"157.0","HELM":"PEPTIDE6772{[ac-].P.T.[Me_dL].L.L.[meL].A.L.[dP]}$PEPTIDE6772,PEPTIDE6772,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6772{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6772,PEPTIDE6772,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6772","Ipc":"8.12e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43485437","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.43485437","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.917962255","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_1.1.3.1.1","PAMPA":"-6.01","PC1":"-3.126175174","PC2":"-5.341768197","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'L', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6772","TPSA":"253.04","T_PAMPA":"13.97","VSA_EState1":"774.2489449","VSA_EState10":"0.0","VSA_EState2":"154.1050095","VSA_EState3":"-15.71766949","VSA_EState4":"0.0","VSA_EState5":"-81.7849148","VSA_EState6":"-66.43593723","VSA_EState7":"-67.02494932","VSA_EState8":"-102.9738169","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1103,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.726560363","BCUT2D_LOGPHI":"-2.78e-16","BCUT2D_LOGPLOW":"-2.886900518","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.136054613","BCUT2D_MWHI":"6.54e-17","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.068804829","BertzCT":"5531.252351","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.61627193","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.690140845","FpDensityMorgan2":"1.211267606","FpDensityMorgan3":"1.774647887","FractionCSP3":"0.803921569","H2O_3DPSA":"151.0","HELM":"PEPTIDE6773{[ac-].P.T.[Me_dL].L.L.[Me_dL].A.L.[dP]}$PEPTIDE6773,PEPTIDE6773,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6773{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6773,PEPTIDE6773,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6773","Ipc":"8.12e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43485437","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.43485437","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.917962255","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_1.1.4.1.1","PAMPA":"-5.86","PC1":"-3.126175174","PC2":"-5.341768197","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'L', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6773","TPSA":"253.04","T_PAMPA":"19.46","VSA_EState1":"774.2489449","VSA_EState10":"0.0","VSA_EState2":"154.1050095","VSA_EState3":"-15.71766949","VSA_EState4":"0.0","VSA_EState5":"-81.7849148","VSA_EState6":"-66.43593723","VSA_EState7":"-67.02494932","VSA_EState8":"-102.9738169","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1104,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.98e-16","BCUT2D_CHGLO":"-2.721980752","BCUT2D_LOGPHI":"-2.53e-16","BCUT2D_LOGPLOW":"-2.889519192","BCUT2D_MRHI":"-2.1e-16","BCUT2D_MRLOW":"-1.135918455","BCUT2D_MWHI":"4.49e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.062910432","BertzCT":"5531.252351","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.61627193","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.690140845","FpDensityMorgan2":"1.211267606","FpDensityMorgan3":"1.76056338","FractionCSP3":"0.803921569","H2O_3DPSA":"145.0","HELM":"PEPTIDE6774{[ac-].P.T.[Me_dL].L.[dL].L.[Me_dA].L.[dP]}$PEPTIDE6774,PEPTIDE6774,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6774{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6774,PEPTIDE6774,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6774","Ipc":"3.96e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.42215694","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.42215694","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.897695659","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_1.2.1.4.1","PAMPA":"-6.03","PC1":"-3.126557272","PC2":"-5.355734561","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.03","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'dL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6774","TPSA":"253.04","T_PAMPA":"13.47","VSA_EState1":"773.7838578","VSA_EState10":"0.0","VSA_EState2":"154.2852444","VSA_EState3":"-15.89295864","VSA_EState4":"0.0","VSA_EState5":"-81.67933605","VSA_EState6":"-66.43061946","VSA_EState7":"-66.93415932","VSA_EState8":"-102.7153621","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1105,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6775,PEPTIDE6775,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6775","Ipc":"3.96e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.42215694","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.42215694","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.897695659","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_1.2.2.4.1","PAMPA":"-6.03","PC1":"-3.126557272","PC2":"-5.355734561","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.03","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6775","TPSA":"253.04","T_PAMPA":"13.37","VSA_EState1":"773.7838578","VSA_EState10":"0.0","VSA_EState2":"154.2852444","VSA_EState3":"-15.89295864","VSA_EState4":"0.0","VSA_EState5":"-81.67933605","VSA_EState6":"-66.43061946","VSA_EState7":"-66.93415932","VSA_EState8":"-102.7153621","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1106,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.726560363","BCUT2D_LOGPHI":"-2.78e-16","BCUT2D_LOGPLOW":"-2.886900518","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.136054613","BCUT2D_MWHI":"6.54e-17","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.068804829","BertzCT":"5531.252351","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.61627193","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.690140845","FpDensityMorgan2":"1.211267606","FpDensityMorgan3":"1.774647887","FractionCSP3":"0.803921569","H2O_3DPSA":"159.0","HELM":"PEPTIDE6776{[ac-].P.T.[Me_dL].L.[dL].[meL].A.L.[dP]}$PEPTIDE6776,PEPTIDE6776,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6776{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6776,PEPTIDE6776,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6776","Ipc":"8.12e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43485437","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.43485437","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.917962255","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_1.2.3.1.1","PAMPA":"-5.64","PC1":"-3.126175174","PC2":"-5.341768197","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'dL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6776","TPSA":"253.04","T_PAMPA":"30.0","VSA_EState1":"774.2489449","VSA_EState10":"0.0","VSA_EState2":"154.1050095","VSA_EState3":"-15.71766949","VSA_EState4":"0.0","VSA_EState5":"-81.7849148","VSA_EState6":"-66.43593723","VSA_EState7":"-67.02494932","VSA_EState8":"-102.9738169","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1107,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6777,PEPTIDE6777,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6777","Ipc":"2.46e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.47495854","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.47495854","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.084496957","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.953170865","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_1.2.4.4.1","PAMPA":"-5.97","PC1":"-3.171421632","PC2":"-5.251918949","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.97","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6777","TPSA":"244.25","T_PAMPA":"15.33","VSA_EState1":"794.8212099","VSA_EState10":"0.0","VSA_EState2":"152.2521543","VSA_EState3":"-12.9129554","VSA_EState4":"0.0","VSA_EState5":"-82.87404917","VSA_EState6":"-67.3790714","VSA_EState7":"-67.6378083","VSA_EState8":"-110.6028133","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1108,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.36e-16","BCUT2D_CHGLO":"-2.738002077","BCUT2D_LOGPHI":"-2.99e-16","BCUT2D_LOGPLOW":"-2.880658087","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136347272","BCUT2D_MWHI":"3.02e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.215943292","BertzCT":"5755.362918","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.178082192","FpDensityMorgan3":"1.726027397","FractionCSP3":"0.811320755","H2O_3DPSA":"143.0","HELM":"PEPTIDE6778{[ac-].P.T.[Me_dL].L.[meL].[Me_dL].[meA].L.[dP]}$PEPTIDE6778,PEPTIDE6778,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6778{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6778,PEPTIDE6778,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6778","Ipc":"2.08e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.61127005","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.61127005","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.105364304","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.131096707","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_1.3.4.3.1","PAMPA":"-5.7","PC1":"-3.319252748","PC2":"-5.103749279","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'meL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6778","TPSA":"235.46","T_PAMPA":"26.83","VSA_EState1":"816.2277562","VSA_EState10":"0.0","VSA_EState2":"150.0109232","VSA_EState3":"-9.710465027","VSA_EState4":"0.0","VSA_EState5":"-84.10496943","VSA_EState6":"-68.33411179","VSA_EState7":"-68.38752449","VSA_EState8":"-118.7849419","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1109,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6779,PEPTIDE6779,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6779","Ipc":"2.08e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.61127005","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.61127005","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.105364304","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.131096707","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_1.3.4.4.1","PAMPA":"-5.9","PC1":"-3.319252748","PC2":"-5.103749279","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.9","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6779","TPSA":"235.46","T_PAMPA":"17.71","VSA_EState1":"816.2277562","VSA_EState10":"0.0","VSA_EState2":"150.0109232","VSA_EState3":"-9.710465027","VSA_EState4":"0.0","VSA_EState5":"-84.10496943","VSA_EState6":"-68.33411179","VSA_EState7":"-68.38752449","VSA_EState8":"-118.7849419","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1110,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6780,PEPTIDE6780,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6780","Ipc":"8.61e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.46913955","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.46913955","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.075760306","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.961737686","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_1.4.2.2.1","PAMPA":"-5.76","PC1":"-3.151957806","PC2":"-5.342566361","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.76","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'Me_dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6780","TPSA":"253.04","T_PAMPA":"23.53","VSA_EState1":"774.4857317","VSA_EState10":"0.0","VSA_EState2":"154.0019033","VSA_EState3":"-15.60021707","VSA_EState4":"0.0","VSA_EState5":"-81.82112194","VSA_EState6":"-66.44252568","VSA_EState7":"-67.07101652","VSA_EState8":"-103.136087","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1111,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6781,PEPTIDE6781,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6781","Ipc":"1.8100000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.50924372","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.50924372","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.090562305","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.996946296","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_1.4.2.3.1","PAMPA":"-4.8","PC1":"-3.240196758","PC2":"-5.209467672","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.8","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'Me_dL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.7e-16","BCUT2D_CHGLO":"-2.730724183","BCUT2D_LOGPHI":"-3.06e-16","BCUT2D_LOGPLOW":"-2.883007675","BCUT2D_MRHI":"-1.81e-16","BCUT2D_MRLOW":"-1.136183378","BCUT2D_MWHI":"3.63e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.141784603","BertzCT":"5643.16084","CHCl3_3DPSA":"176.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.166666667","FpDensityMorgan3":"1.666666667","FractionCSP3":"0.807692308","H2O_3DPSA":"159.0","HELM":"PEPTIDE6782{[ac-].P.T.[Me_dL].L.[Me_dL].[dL].[Me_dA].L.[dP]}$PEPTIDE6782,PEPTIDE6782,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6782{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6782,PEPTIDE6782,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6782","Ipc":"1.8100000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.50924372","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.50924372","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.090562305","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.996946296","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_1.4.2.4.1","PAMPA":"-5.0","PC1":"-3.240196758","PC2":"-5.209467672","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6782","TPSA":"244.25","T_PAMPA":"78.54","VSA_EState1":"794.9395537","VSA_EState10":"0.0","VSA_EState2":"152.2440133","VSA_EState3":"-12.89046827","VSA_EState4":"0.0","VSA_EState5":"-82.91025631","VSA_EState6":"-67.38565985","VSA_EState7":"-67.68387551","VSA_EState8":"-110.6466404","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1113,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6783,PEPTIDE6783,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6783","Ipc":"2.08e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.61127005","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.61127005","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.105364304","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.131096707","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_1.4.3.4.1","PAMPA":"-5.4","PC1":"-3.319252748","PC2":"-5.103749279","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'L', 'Me_dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6783","TPSA":"235.46","T_PAMPA":"46.13","VSA_EState1":"816.2277562","VSA_EState10":"0.0","VSA_EState2":"150.0109232","VSA_EState3":"-9.710465027","VSA_EState4":"0.0","VSA_EState5":"-84.10496943","VSA_EState6":"-68.33411179","VSA_EState7":"-68.38752449","VSA_EState8":"-118.7849419","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1114,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.57e-16","BCUT2D_CHGLO":"-2.721050147","BCUT2D_LOGPHI":"-2.92e-16","BCUT2D_LOGPLOW":"-2.891728353","BCUT2D_MRHI":"-1.98e-16","BCUT2D_MRLOW":"-1.135914773","BCUT2D_MWHI":"5.5e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.997437052","BertzCT":"5419.642436","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"80.91583834","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.7","FpDensityMorgan2":"1.214285714","FpDensityMorgan3":"1.742857143","FractionCSP3":"0.8","H2O_3DPSA":"213.0","HELM":"PEPTIDE6784{[ac-].P.T.[Me_dL].[dL].L.L.A.L.[dP]}$PEPTIDE6784,PEPTIDE6784,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6784{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6784,PEPTIDE6784,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6784","Ipc":"4.32e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.38205278","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.38205278","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.054892959","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.862487048","MinPartialCharge":"-0.458374952","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L2_2.1.1.1.1","PAMPA":"-6.57","PC1":"-3.076237277","PC2":"-5.458668604","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.57","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'L', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6784","TPSA":"261.83","T_PAMPA":"4.11","VSA_EState1":"753.4624432","VSA_EState10":"0.0","VSA_EState2":"155.9380997","VSA_EState3":"-18.49767273","VSA_EState4":"0.0","VSA_EState5":"-80.59020168","VSA_EState6":"-65.48748529","VSA_EState7":"-66.32130034","VSA_EState8":"-95.33721612","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1115,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6785,PEPTIDE6785,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6785","Ipc":"3.96e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.42215694","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.42215694","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.897695659","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_2.1.1.3.1","PAMPA":"-6.0","PC1":"-3.126557272","PC2":"-5.355734561","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'L', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6786,PEPTIDE6786,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6786","Ipc":"4.32e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.38205278","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.38205278","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.054892959","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.862487048","MinPartialCharge":"-0.458374952","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L2_2.1.2.2.1","PAMPA":"-6.57","PC1":"-3.076237277","PC2":"-5.458668604","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.57","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'L', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6787,PEPTIDE6787,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6787","Ipc":"3.96e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.42215694","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.42215694","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.897695659","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_2.1.2.3.1","PAMPA":"-5.82","PC1":"-3.126557272","PC2":"-5.355734561","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6788,PEPTIDE6788,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6788","Ipc":"3.96e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.42215694","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.42215694","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.897695659","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_2.1.2.4.1","PAMPA":"-6.13","PC1":"-3.126557272","PC2":"-5.355734561","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'L', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6788","TPSA":"253.04","T_PAMPA":"10.85","VSA_EState1":"773.7838578","VSA_EState10":"0.0","VSA_EState2":"154.2852444","VSA_EState3":"-15.89295864","VSA_EState4":"0.0","VSA_EState5":"-81.67933605","VSA_EState6":"-66.43061946","VSA_EState7":"-66.93415932","VSA_EState8":"-102.7153621","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1119,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6789,PEPTIDE6789,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6789","Ipc":"8.12e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43485437","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.43485437","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.917962255","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_2.1.3.1.1","PAMPA":"-5.98","PC1":"-3.126175174","PC2":"-5.341768197","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.98","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'L', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6789","TPSA":"253.04","T_PAMPA":"14.97","VSA_EState1":"774.2489449","VSA_EState10":"0.0","VSA_EState2":"154.1050095","VSA_EState3":"-15.71766949","VSA_EState4":"0.0","VSA_EState5":"-81.7849148","VSA_EState6":"-66.43593723","VSA_EState7":"-67.02494932","VSA_EState8":"-102.9738169","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1120,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.729095349","BCUT2D_LOGPHI":"-3.09e-16","BCUT2D_LOGPLOW":"-2.8858372","BCUT2D_MRHI":"-1.68e-16","BCUT2D_MRLOW":"-1.136062998","BCUT2D_MWHI":"4.38e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.135830949","BertzCT":"5643.16084","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.222222222","FpDensityMorgan3":"1.805555556","FractionCSP3":"0.807692308","H2O_3DPSA":"149.0","HELM":"PEPTIDE6790{[ac-].P.T.[Me_dL].[dL].L.[meL].[Me_dA].L.[dP]}$PEPTIDE6790,PEPTIDE6790,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6790{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6790,PEPTIDE6790,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6790","Ipc":"2.46e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.47495854","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.47495854","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.084496957","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.953170865","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.1.3.4.1","PAMPA":"-5.76","PC1":"-3.171421632","PC2":"-5.251918949","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.76","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'L', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6790","TPSA":"244.25","T_PAMPA":"23.65","VSA_EState1":"794.8212099","VSA_EState10":"0.0","VSA_EState2":"152.2521543","VSA_EState3":"-12.9129554","VSA_EState4":"0.0","VSA_EState5":"-82.87404917","VSA_EState6":"-67.3790714","VSA_EState7":"-67.6378083","VSA_EState8":"-110.6028133","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1121,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6791,PEPTIDE6791,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6791","Ipc":"8.12e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43485437","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.43485437","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.917962255","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_2.1.4.1.1","PAMPA":"-6.1","PC1":"-3.126175174","PC2":"-5.341768197","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'L', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6791","TPSA":"253.04","T_PAMPA":"11.56","VSA_EState1":"774.2489449","VSA_EState10":"0.0","VSA_EState2":"154.1050095","VSA_EState3":"-15.71766949","VSA_EState4":"0.0","VSA_EState5":"-81.7849148","VSA_EState6":"-66.43593723","VSA_EState7":"-67.02494932","VSA_EState8":"-102.9738169","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1122,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.726560363","BCUT2D_LOGPHI":"-2.78e-16","BCUT2D_LOGPLOW":"-2.886900518","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.136054613","BCUT2D_MWHI":"6.54e-17","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.068804829","BertzCT":"5531.252351","CHCl3_3DPSA":"198.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.61627193","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.690140845","FpDensityMorgan2":"1.211267606","FpDensityMorgan3":"1.774647887","FractionCSP3":"0.803921569","H2O_3DPSA":"200.0","HELM":"PEPTIDE6792{[ac-].P.T.[Me_dL].[dL].L.[Me_dL].[dA].L.[dP]}$PEPTIDE6792,PEPTIDE6792,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6792{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6792,PEPTIDE6792,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6792","Ipc":"8.12e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43485437","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.43485437","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.917962255","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_2.1.4.2.1","PAMPA":"-5.53","PC1":"-3.126175174","PC2":"-5.341768197","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'L', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6792","TPSA":"253.04","T_PAMPA":"36.88","VSA_EState1":"774.2489449","VSA_EState10":"0.0","VSA_EState2":"154.1050095","VSA_EState3":"-15.71766949","VSA_EState4":"0.0","VSA_EState5":"-81.7849148","VSA_EState6":"-66.43593723","VSA_EState7":"-67.02494932","VSA_EState8":"-102.9738169","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1123,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.729095349","BCUT2D_LOGPHI":"-3.09e-16","BCUT2D_LOGPLOW":"-2.8858372","BCUT2D_MRHI":"-1.68e-16","BCUT2D_MRLOW":"-1.136062998","BCUT2D_MWHI":"4.38e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.135830949","BertzCT":"5643.16084","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.222222222","FpDensityMorgan3":"1.805555556","FractionCSP3":"0.807692308","H2O_3DPSA":"164.0","HELM":"PEPTIDE6793{[ac-].P.T.[Me_dL].[dL].L.[Me_dL].[meA].L.[dP]}$PEPTIDE6793,PEPTIDE6793,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6793{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6793,PEPTIDE6793,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6793","Ipc":"2.46e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.47495854","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.47495854","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.084496957","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.953170865","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.1.4.3.1","PAMPA":"-5.7","PC1":"-3.171421632","PC2":"-5.251918949","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'L', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6793","TPSA":"244.25","T_PAMPA":"26.56","VSA_EState1":"794.8212099","VSA_EState10":"0.0","VSA_EState2":"152.2521543","VSA_EState3":"-12.9129554","VSA_EState4":"0.0","VSA_EState5":"-82.87404917","VSA_EState6":"-67.3790714","VSA_EState7":"-67.6378083","VSA_EState8":"-110.6028133","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1124,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.729095349","BCUT2D_LOGPHI":"-3.09e-16","BCUT2D_LOGPLOW":"-2.8858372","BCUT2D_MRHI":"-1.68e-16","BCUT2D_MRLOW":"-1.136062998","BCUT2D_MWHI":"4.38e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.135830949","BertzCT":"5643.16084","CHCl3_3DPSA":"170.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.222222222","FpDensityMorgan3":"1.805555556","FractionCSP3":"0.807692308","H2O_3DPSA":"168.0","HELM":"PEPTIDE6794{[ac-].P.T.[Me_dL].[dL].L.[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6794,PEPTIDE6794,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6794{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6794,PEPTIDE6794,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6794","Ipc":"2.46e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.47495854","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.47495854","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.084496957","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.953170865","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.1.4.4.1","PAMPA":"-5.87","PC1":"-3.171421632","PC2":"-5.251918949","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.87","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'L', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6794","TPSA":"244.25","T_PAMPA":"18.96","VSA_EState1":"794.8212099","VSA_EState10":"0.0","VSA_EState2":"152.2521543","VSA_EState3":"-12.9129554","VSA_EState4":"0.0","VSA_EState5":"-82.87404917","VSA_EState6":"-67.3790714","VSA_EState7":"-67.6378083","VSA_EState8":"-110.6028133","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1125,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6795,PEPTIDE6795,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6795","Ipc":"4.32e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.38205278","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.38205278","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.054892959","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.862487048","MinPartialCharge":"-0.458374952","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L2_2.2.1.2.1","PAMPA":"-6.67","PC1":"-3.076237277","PC2":"-5.458668604","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6796,PEPTIDE6796,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6796","Ipc":"3.96e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.42215694","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.42215694","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.897695659","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_2.2.1.4.1","PAMPA":"-6.5","PC1":"-3.126557272","PC2":"-5.355734561","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'dL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6796","TPSA":"253.04","T_PAMPA":"4.79","VSA_EState1":"773.7838578","VSA_EState10":"0.0","VSA_EState2":"154.2852444","VSA_EState3":"-15.89295864","VSA_EState4":"0.0","VSA_EState5":"-81.67933605","VSA_EState6":"-66.43061946","VSA_EState7":"-66.93415932","VSA_EState8":"-102.7153621","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1127,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6797,PEPTIDE6797,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6797","Ipc":"4.32e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.38205278","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.38205278","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.054892959","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.862487048","MinPartialCharge":"-0.458374952","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L2_2.2.2.1.1","PAMPA":"-7.85","PC1":"-3.076237277","PC2":"-5.458668604","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6798,PEPTIDE6798,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6798","Ipc":"4.32e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.38205278","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.38205278","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.054892959","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.862487048","MinPartialCharge":"-0.458374952","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L2_2.2.2.2.1","PAMPA":"-6.78","PC1":"-3.076237277","PC2":"-5.458668604","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.78","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6798","TPSA":"261.83","T_PAMPA":"2.54","VSA_EState1":"753.4624432","VSA_EState10":"0.0","VSA_EState2":"155.9380997","VSA_EState3":"-18.49767273","VSA_EState4":"0.0","VSA_EState5":"-80.59020168","VSA_EState6":"-65.48748529","VSA_EState7":"-66.32130034","VSA_EState8":"-95.33721612","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1129,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6799,PEPTIDE6799,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6799","Ipc":"3.96e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.42215694","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.42215694","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.897695659","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_2.2.2.3.1","PAMPA":"-7.43","PC1":"-3.126557272","PC2":"-5.355734561","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'dL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6799","TPSA":"253.04","T_PAMPA":"0.58","VSA_EState1":"773.7838578","VSA_EState10":"0.0","VSA_EState2":"154.2852444","VSA_EState3":"-15.89295864","VSA_EState4":"0.0","VSA_EState5":"-81.67933605","VSA_EState6":"-66.43061946","VSA_EState7":"-66.93415932","VSA_EState8":"-102.7153621","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1130,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.726560363","BCUT2D_LOGPHI":"-2.78e-16","BCUT2D_LOGPLOW":"-2.886900518","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.136054613","BCUT2D_MWHI":"6.54e-17","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.068804829","BertzCT":"5531.252351","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.61627193","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.690140845","FpDensityMorgan2":"1.211267606","FpDensityMorgan3":"1.774647887","FractionCSP3":"0.803921569","H2O_3DPSA":"186.0","HELM":"PEPTIDE6800{[ac-].P.T.[Me_dL].[dL].[dL].[meL].A.L.[dP]}$PEPTIDE6800,PEPTIDE6800,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6800{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6800,PEPTIDE6800,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6800","Ipc":"8.12e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43485437","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.43485437","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.917962255","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_2.2.3.1.1","PAMPA":"-6.1","PC1":"-3.126175174","PC2":"-5.341768197","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'dL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6800","TPSA":"253.04","T_PAMPA":"11.72","VSA_EState1":"774.2489449","VSA_EState10":"0.0","VSA_EState2":"154.1050095","VSA_EState3":"-15.71766949","VSA_EState4":"0.0","VSA_EState5":"-81.7849148","VSA_EState6":"-66.43593723","VSA_EState7":"-67.02494932","VSA_EState8":"-102.9738169","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1131,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6801,PEPTIDE6801,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6801","Ipc":"8.12e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43485437","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.43485437","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.917962255","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_2.2.3.2.1","PAMPA":"-6.17","PC1":"-3.126175174","PC2":"-5.341768197","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'dL', 'meL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6801","TPSA":"253.04","T_PAMPA":"10.05","VSA_EState1":"774.2489449","VSA_EState10":"0.0","VSA_EState2":"154.1050095","VSA_EState3":"-15.71766949","VSA_EState4":"0.0","VSA_EState5":"-81.7849148","VSA_EState6":"-66.43593723","VSA_EState7":"-67.02494932","VSA_EState8":"-102.9738169","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1132,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.729095349","BCUT2D_LOGPHI":"-3.09e-16","BCUT2D_LOGPLOW":"-2.8858372","BCUT2D_MRHI":"-1.68e-16","BCUT2D_MRLOW":"-1.136062998","BCUT2D_MWHI":"4.38e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.135830949","BertzCT":"5643.16084","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.222222222","FpDensityMorgan3":"1.805555556","FractionCSP3":"0.807692308","H2O_3DPSA":"183.0","HELM":"PEPTIDE6802{[ac-].P.T.[Me_dL].[dL].[dL].[meL].[meA].L.[dP]}$PEPTIDE6802,PEPTIDE6802,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6802{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6802,PEPTIDE6802,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6802","Ipc":"2.46e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.47495854","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.47495854","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.084496957","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.953170865","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.2.3.3.1","PAMPA":"-6.2","PC1":"-3.171421632","PC2":"-5.251918949","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6802","TPSA":"244.25","T_PAMPA":"9.27","VSA_EState1":"794.8212099","VSA_EState10":"0.0","VSA_EState2":"152.2521543","VSA_EState3":"-12.9129554","VSA_EState4":"0.0","VSA_EState5":"-82.87404917","VSA_EState6":"-67.3790714","VSA_EState7":"-67.6378083","VSA_EState8":"-110.6028133","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1133,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.729095349","BCUT2D_LOGPHI":"-3.09e-16","BCUT2D_LOGPLOW":"-2.8858372","BCUT2D_MRHI":"-1.68e-16","BCUT2D_MRLOW":"-1.136062998","BCUT2D_MWHI":"4.38e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.135830949","BertzCT":"5643.16084","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.222222222","FpDensityMorgan3":"1.805555556","FractionCSP3":"0.807692308","H2O_3DPSA":"178.0","HELM":"PEPTIDE6803{[ac-].P.T.[Me_dL].[dL].[dL].[meL].[Me_dA].L.[dP]}$PEPTIDE6803,PEPTIDE6803,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6803{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6803,PEPTIDE6803,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6803","Ipc":"2.46e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.47495854","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.47495854","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.084496957","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.953170865","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.2.3.4.1","PAMPA":"-6.37","PC1":"-3.171421632","PC2":"-5.251918949","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.37","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6803","TPSA":"244.25","T_PAMPA":"6.36","VSA_EState1":"794.8212099","VSA_EState10":"0.0","VSA_EState2":"152.2521543","VSA_EState3":"-12.9129554","VSA_EState4":"0.0","VSA_EState5":"-82.87404917","VSA_EState6":"-67.3790714","VSA_EState7":"-67.6378083","VSA_EState8":"-110.6028133","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1134,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.726560363","BCUT2D_LOGPHI":"-2.78e-16","BCUT2D_LOGPLOW":"-2.886900518","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.136054613","BCUT2D_MWHI":"6.54e-17","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.068804829","BertzCT":"5531.252351","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.61627193","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.690140845","FpDensityMorgan2":"1.211267606","FpDensityMorgan3":"1.774647887","FractionCSP3":"0.803921569","H2O_3DPSA":"177.0","HELM":"PEPTIDE6804{[ac-].P.T.[Me_dL].[dL].[dL].[Me_dL].A.L.[dP]}$PEPTIDE6804,PEPTIDE6804,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6804{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6804,PEPTIDE6804,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6804","Ipc":"8.12e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.43485437","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.43485437","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.069694958","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.917962255","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_2.2.4.1.1","PAMPA":"-6.62","PC1":"-3.126175174","PC2":"-5.341768197","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'dL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6804","TPSA":"253.04","T_PAMPA":"3.7","VSA_EState1":"774.2489449","VSA_EState10":"0.0","VSA_EState2":"154.1050095","VSA_EState3":"-15.71766949","VSA_EState4":"0.0","VSA_EState5":"-81.7849148","VSA_EState6":"-66.43593723","VSA_EState7":"-67.02494932","VSA_EState8":"-102.9738169","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1135,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6805,PEPTIDE6805,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6805","Ipc":"2.46e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.47495854","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.47495854","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.084496957","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.953170865","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.2.4.3.1","PAMPA":"-6.68","PC1":"-3.171421632","PC2":"-5.251918949","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6805","TPSA":"244.25","T_PAMPA":"3.19","VSA_EState1":"794.8212099","VSA_EState10":"0.0","VSA_EState2":"152.2521543","VSA_EState3":"-12.9129554","VSA_EState4":"0.0","VSA_EState5":"-82.87404917","VSA_EState6":"-67.3790714","VSA_EState7":"-67.6378083","VSA_EState8":"-110.6028133","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1136,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.729095349","BCUT2D_LOGPHI":"-3.09e-16","BCUT2D_LOGPLOW":"-2.8858372","BCUT2D_MRHI":"-1.68e-16","BCUT2D_MRLOW":"-1.136062998","BCUT2D_MWHI":"4.38e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.135830949","BertzCT":"5643.16084","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.22783518","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.222222222","FpDensityMorgan3":"1.805555556","FractionCSP3":"0.807692308","H2O_3DPSA":"161.0","HELM":"PEPTIDE6806{[ac-].P.T.[Me_dL].[dL].[dL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6806,PEPTIDE6806,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6806{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6806,PEPTIDE6806,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6806","Ipc":"2.46e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.47495854","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.47495854","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.084496957","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.953170865","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.2.4.4.1","PAMPA":"-7.13","PC1":"-3.171421632","PC2":"-5.251918949","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6806","TPSA":"244.25","T_PAMPA":"1.15","VSA_EState1":"794.8212099","VSA_EState10":"0.0","VSA_EState2":"152.2521543","VSA_EState3":"-12.9129554","VSA_EState4":"0.0","VSA_EState5":"-82.87404917","VSA_EState6":"-67.3790714","VSA_EState7":"-67.6378083","VSA_EState8":"-110.6028133","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1137,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6807,PEPTIDE6807,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6807","Ipc":"1.8100000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.50924372","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.50924372","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.090562305","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.996946296","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.3.1.4.1","PAMPA":"-5.56","PC1":"-3.240196758","PC2":"-5.209467672","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.56","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'meL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6807","TPSA":"244.25","T_PAMPA":"35.1","VSA_EState1":"794.9395537","VSA_EState10":"0.0","VSA_EState2":"152.2440133","VSA_EState3":"-12.89046827","VSA_EState4":"0.0","VSA_EState5":"-82.91025631","VSA_EState6":"-67.38565985","VSA_EState7":"-67.68387551","VSA_EState8":"-110.6466404","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1138,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.7e-16","BCUT2D_CHGLO":"-2.730724183","BCUT2D_LOGPHI":"-3.06e-16","BCUT2D_LOGPLOW":"-2.883007675","BCUT2D_MRHI":"-1.81e-16","BCUT2D_MRLOW":"-1.136183378","BCUT2D_MWHI":"3.63e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.141784603","BertzCT":"5643.16084","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.166666667","FpDensityMorgan3":"1.666666667","FractionCSP3":"0.807692308","H2O_3DPSA":"149.0","HELM":"PEPTIDE6808{[ac-].P.T.[Me_dL].[dL].[meL].[dL].[meA].L.[dP]}$PEPTIDE6808,PEPTIDE6808,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6808{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6808,PEPTIDE6808,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6808","Ipc":"1.8100000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.50924372","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.50924372","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.090562305","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.996946296","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.3.2.3.1","PAMPA":"-4.94","PC1":"-3.240196758","PC2":"-5.209467672","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'meL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6808","TPSA":"244.25","T_PAMPA":"83.56","VSA_EState1":"794.9395537","VSA_EState10":"0.0","VSA_EState2":"152.2440133","VSA_EState3":"-12.89046827","VSA_EState4":"0.0","VSA_EState5":"-82.91025631","VSA_EState6":"-67.38565985","VSA_EState7":"-67.68387551","VSA_EState8":"-110.6466404","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1139,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6809,PEPTIDE6809,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6809","Ipc":"1.8100000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.50924372","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.50924372","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.090562305","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.996946296","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.3.2.4.1","PAMPA":"-5.52","PC1":"-3.240196758","PC2":"-5.209467672","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'meL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6809","TPSA":"244.25","T_PAMPA":"37.2","VSA_EState1":"794.9395537","VSA_EState10":"0.0","VSA_EState2":"152.2440133","VSA_EState3":"-12.89046827","VSA_EState4":"0.0","VSA_EState5":"-82.91025631","VSA_EState6":"-67.38565985","VSA_EState7":"-67.68387551","VSA_EState8":"-110.6466404","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1140,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.36e-16","BCUT2D_CHGLO":"-2.738002077","BCUT2D_LOGPHI":"-2.99e-16","BCUT2D_LOGPLOW":"-2.880658087","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136347272","BCUT2D_MWHI":"3.02e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.215943292","BertzCT":"5755.362918","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.178082192","FpDensityMorgan3":"1.726027397","FractionCSP3":"0.811320755","H2O_3DPSA":"156.0","HELM":"PEPTIDE6810{[ac-].P.T.[Me_dL].[dL].[meL].[meL].[Me_dA].L.[dP]}$PEPTIDE6810,PEPTIDE6810,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6810{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6810,PEPTIDE6810,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6810","Ipc":"2.08e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.61127005","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.61127005","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.105364304","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.131096707","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_2.3.3.4.1","PAMPA":"-6.06","PC1":"-3.319252748","PC2":"-5.103749279","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'meL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6810","TPSA":"235.46","T_PAMPA":"12.7","VSA_EState1":"816.2277562","VSA_EState10":"0.0","VSA_EState2":"150.0109232","VSA_EState3":"-9.710465027","VSA_EState4":"0.0","VSA_EState5":"-84.10496943","VSA_EState6":"-68.33411179","VSA_EState7":"-68.38752449","VSA_EState8":"-118.7849419","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1141,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6811,PEPTIDE6811,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6811","Ipc":"6.710000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52194115","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.52194115","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.090562305","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.031846069","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.3.4.2.1","PAMPA":"-5.45","PC1":"-3.224189784","PC2":"-5.20519835","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.45","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'meL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6811","TPSA":"244.25","T_PAMPA":"42.63","VSA_EState1":"795.5230838","VSA_EState10":"0.0","VSA_EState2":"151.9688131","VSA_EState3":"-12.62021383","VSA_EState4":"0.0","VSA_EState5":"-83.01583506","VSA_EState6":"-67.39097762","VSA_EState7":"-67.77466551","VSA_EState8":"-111.0235382","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1142,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6812,PEPTIDE6812,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6812","Ipc":"8.61e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.46913955","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.46913955","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.075760306","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.961737686","MinPartialCharge":"-0.458374952","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L2_2.4.1.2.1","PAMPA":"-5.67","PC1":"-3.151957806","PC2":"-5.342566361","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'Me_dL', 'L', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6812","TPSA":"253.04","T_PAMPA":"28.09","VSA_EState1":"774.4857317","VSA_EState10":"0.0","VSA_EState2":"154.0019033","VSA_EState3":"-15.60021707","VSA_EState4":"0.0","VSA_EState5":"-81.82112194","VSA_EState6":"-66.44252568","VSA_EState7":"-67.07101652","VSA_EState8":"-103.136087","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1143,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6813,PEPTIDE6813,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6813","Ipc":"1.8100000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.50924372","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.50924372","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.090562305","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.996946296","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.4.2.3.1","PAMPA":"-5.98","PC1":"-3.240196758","PC2":"-5.209467672","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.98","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'Me_dL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6813","TPSA":"244.25","T_PAMPA":"15.15","VSA_EState1":"794.9395537","VSA_EState10":"0.0","VSA_EState2":"152.2440133","VSA_EState3":"-12.89046827","VSA_EState4":"0.0","VSA_EState5":"-82.91025631","VSA_EState6":"-67.38565985","VSA_EState7":"-67.68387551","VSA_EState8":"-110.6466404","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1144,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.7e-16","BCUT2D_CHGLO":"-2.730724183","BCUT2D_LOGPHI":"-3.06e-16","BCUT2D_LOGPLOW":"-2.883007675","BCUT2D_MRHI":"-1.81e-16","BCUT2D_MRLOW":"-1.136183378","BCUT2D_MWHI":"3.63e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.141784603","BertzCT":"5643.16084","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.166666667","FpDensityMorgan3":"1.666666667","FractionCSP3":"0.807692308","H2O_3DPSA":"188.0","HELM":"PEPTIDE6814{[ac-].P.T.[Me_dL].[dL].[Me_dL].[dL].[Me_dA].L.[dP]}$PEPTIDE6814,PEPTIDE6814,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6814{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6814,PEPTIDE6814,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6814","Ipc":"1.8100000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.50924372","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.50924372","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.090562305","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.996946296","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.4.2.4.1","PAMPA":"-5.79","PC1":"-3.240196758","PC2":"-5.209467672","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.79","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6814","TPSA":"244.25","T_PAMPA":"22.45","VSA_EState1":"794.9395537","VSA_EState10":"0.0","VSA_EState2":"152.2440133","VSA_EState3":"-12.89046827","VSA_EState4":"0.0","VSA_EState5":"-82.91025631","VSA_EState6":"-67.38565985","VSA_EState7":"-67.68387551","VSA_EState8":"-110.6466404","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1145,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.736020116","BCUT2D_LOGPHI":"-2.68e-16","BCUT2D_LOGPLOW":"-2.881306229","BCUT2D_MRHI":"-1.42e-16","BCUT2D_MRLOW":"-1.136339598","BCUT2D_MWHI":"3.13e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.148660443","BertzCT":"5643.16084","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.75","FractionCSP3":"0.807692308","H2O_3DPSA":"156.0","HELM":"PEPTIDE6815{[ac-].P.T.[Me_dL].[dL].[Me_dL].[meL].A.L.[dP]}$PEPTIDE6815,PEPTIDE6815,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6815{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6815,PEPTIDE6815,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6815","Ipc":"6.710000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52194115","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.52194115","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.090562305","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.031846069","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.4.3.1.1","PAMPA":"-5.53","PC1":"-3.224189784","PC2":"-5.20519835","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'Me_dL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6815","TPSA":"244.25","T_PAMPA":"37.02","VSA_EState1":"795.5230838","VSA_EState10":"0.0","VSA_EState2":"151.9688131","VSA_EState3":"-12.62021383","VSA_EState4":"0.0","VSA_EState5":"-83.01583506","VSA_EState6":"-67.39097762","VSA_EState7":"-67.77466551","VSA_EState8":"-111.0235382","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1146,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.736020116","BCUT2D_LOGPHI":"-2.68e-16","BCUT2D_LOGPLOW":"-2.881306229","BCUT2D_MRHI":"-1.42e-16","BCUT2D_MRLOW":"-1.136339598","BCUT2D_MWHI":"3.13e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.148660443","BertzCT":"5643.16084","CHCl3_3DPSA":"160.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.75","FractionCSP3":"0.807692308","H2O_3DPSA":"155.0","HELM":"PEPTIDE6816{[ac-].P.T.[Me_dL].[dL].[Me_dL].[meL].[dA].L.[dP]}$PEPTIDE6816,PEPTIDE6816,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6816{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6816,PEPTIDE6816,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6816","Ipc":"6.710000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52194115","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.52194115","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.090562305","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.031846069","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.4.3.2.1","PAMPA":"-5.19","PC1":"-3.224189784","PC2":"-5.20519835","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'Me_dL', 'meL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6816","TPSA":"244.25","T_PAMPA":"63.52","VSA_EState1":"795.5230838","VSA_EState10":"0.0","VSA_EState2":"151.9688131","VSA_EState3":"-12.62021383","VSA_EState4":"0.0","VSA_EState5":"-83.01583506","VSA_EState6":"-67.39097762","VSA_EState7":"-67.77466551","VSA_EState8":"-111.0235382","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1147,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.36e-16","BCUT2D_CHGLO":"-2.738002077","BCUT2D_LOGPHI":"-2.99e-16","BCUT2D_LOGPLOW":"-2.880658087","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.136347272","BCUT2D_MWHI":"3.02e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.215943292","BertzCT":"5755.362918","CHCl3_3DPSA":"141.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.178082192","FpDensityMorgan3":"1.726027397","FractionCSP3":"0.811320755","H2O_3DPSA":"133.0","HELM":"PEPTIDE6817{[ac-].P.T.[Me_dL].[dL].[Me_dL].[meL].[meA].L.[dP]}$PEPTIDE6817,PEPTIDE6817,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6817{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6817,PEPTIDE6817,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6817","Ipc":"2.08e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.61127005","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.61127005","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.105364304","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.131096707","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_2.4.3.3.1","PAMPA":"-5.51","PC1":"-3.319252748","PC2":"-5.103749279","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6817","TPSA":"235.46","T_PAMPA":"38.4","VSA_EState1":"816.2277562","VSA_EState10":"0.0","VSA_EState2":"150.0109232","VSA_EState3":"-9.710465027","VSA_EState4":"0.0","VSA_EState5":"-84.10496943","VSA_EState6":"-68.33411179","VSA_EState7":"-68.38752449","VSA_EState8":"-118.7849419","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1148,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.736020116","BCUT2D_LOGPHI":"-2.68e-16","BCUT2D_LOGPLOW":"-2.881306229","BCUT2D_MRHI":"-1.42e-16","BCUT2D_MRLOW":"-1.136339598","BCUT2D_MWHI":"3.13e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.148660443","BertzCT":"5643.16084","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.75","FractionCSP3":"0.807692308","H2O_3DPSA":"159.0","HELM":"PEPTIDE6818{[ac-].P.T.[Me_dL].[dL].[Me_dL].[Me_dL].A.L.[dP]}$PEPTIDE6818,PEPTIDE6818,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6818{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6818,PEPTIDE6818,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6818","Ipc":"6.710000000000001e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.52194115","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.52194115","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.090562305","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.031846069","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_2.4.4.1.1","PAMPA":"-6.92","PC1":"-3.224189784","PC2":"-5.20519835","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'dL', 'Me_dL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6818","TPSA":"244.25","T_PAMPA":"1.86","VSA_EState1":"795.5230838","VSA_EState10":"0.0","VSA_EState2":"151.9688131","VSA_EState3":"-12.62021383","VSA_EState4":"0.0","VSA_EState5":"-83.01583506","VSA_EState6":"-67.39097762","VSA_EState7":"-67.77466551","VSA_EState8":"-111.0235382","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1149,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6819,PEPTIDE6819,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6819","Ipc":"3.12e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.73885781","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.73885781","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.116005222","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.168795865","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_3.1.3.3.1","PAMPA":"-5.4","PC1":"-3.343964722","PC2":"-5.096176671","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'L', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6819","TPSA":"235.46","T_PAMPA":"46.43","VSA_EState1":"816.2519854","VSA_EState10":"0.0","VSA_EState2":"150.0396662","VSA_EState3":"-9.708304752","VSA_EState4":"0.0","VSA_EState5":"-84.10205933","VSA_EState6":"-68.34603645","VSA_EState7":"-68.44162757","VSA_EState8":"-118.7769568","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1150,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.36e-16","BCUT2D_CHGLO":"-2.736116149","BCUT2D_LOGPHI":"-3.44e-16","BCUT2D_LOGPLOW":"-2.878419004","BCUT2D_MRHI":"-1.22e-16","BCUT2D_MRLOW":"-1.136308046","BCUT2D_MWHI":"5.24e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.218871854","BertzCT":"5755.362918","CHCl3_3DPSA":"143.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.178082192","FpDensityMorgan3":"1.726027397","FractionCSP3":"0.811320755","H2O_3DPSA":"148.0","HELM":"PEPTIDE6820{[ac-].P.T.[Me_dL].[meL].L.[Me_dL].[meA].L.[dP]}$PEPTIDE6820,PEPTIDE6820,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6820{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6820,PEPTIDE6820,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6820","Ipc":"3.12e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.73885781","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.73885781","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.116005222","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.168795865","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_3.1.4.3.1","PAMPA":"-5.44","PC1":"-3.343964722","PC2":"-5.096176671","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'L', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6820","TPSA":"235.46","T_PAMPA":"43.25","VSA_EState1":"816.2519854","VSA_EState10":"0.0","VSA_EState2":"150.0396662","VSA_EState3":"-9.708304752","VSA_EState4":"0.0","VSA_EState5":"-84.10205933","VSA_EState6":"-68.34603645","VSA_EState7":"-68.44162757","VSA_EState8":"-118.7769568","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1151,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.36e-16","BCUT2D_CHGLO":"-2.736116149","BCUT2D_LOGPHI":"-3.44e-16","BCUT2D_LOGPLOW":"-2.878419004","BCUT2D_MRHI":"-1.22e-16","BCUT2D_MRLOW":"-1.136308046","BCUT2D_MWHI":"5.24e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.218871854","BertzCT":"5755.362918","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.178082192","FpDensityMorgan3":"1.726027397","FractionCSP3":"0.811320755","H2O_3DPSA":"154.0","HELM":"PEPTIDE6821{[ac-].P.T.[Me_dL].[meL].L.[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6821,PEPTIDE6821,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6821{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6821,PEPTIDE6821,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6821","Ipc":"3.12e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.73885781","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.73885781","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.116005222","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.168795865","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_3.1.4.4.1","PAMPA":"-6.01","PC1":"-3.343964722","PC2":"-5.096176671","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'L', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6821","TPSA":"235.46","T_PAMPA":"14.05","VSA_EState1":"816.2519854","VSA_EState10":"0.0","VSA_EState2":"150.0396662","VSA_EState3":"-9.708304752","VSA_EState4":"0.0","VSA_EState5":"-84.10205933","VSA_EState6":"-68.34603645","VSA_EState7":"-68.44162757","VSA_EState8":"-118.7769568","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1152,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.78e-16","BCUT2D_CHGLO":"-2.734917024","BCUT2D_LOGPHI":"-3.39e-16","BCUT2D_LOGPLOW":"-2.879852991","BCUT2D_MRHI":"-1.58e-16","BCUT2D_MRLOW":"-1.136303931","BCUT2D_MWHI":"4.67e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.15279576","BertzCT":"5643.16084","CHCl3_3DPSA":"179.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.75","FractionCSP3":"0.807692308","H2O_3DPSA":"171.0","HELM":"PEPTIDE6822{[ac-].P.T.[Me_dL].[meL].[dL].[meL].[dA].L.[dP]}$PEPTIDE6822,PEPTIDE6822,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6822{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6822,PEPTIDE6822,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6822","Ipc":"9.87e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.68605622","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.68605622","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.101203222","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.133587255","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_3.2.3.2.1","PAMPA":"-5.33","PC1":"-3.287824143","PC2":"-5.213098239","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'dL', 'meL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6822","TPSA":"244.25","T_PAMPA":"51.33","VSA_EState1":"795.5986677","VSA_EState10":"0.0","VSA_EState2":"151.9555379","VSA_EState3":"-12.57603537","VSA_EState4":"0.0","VSA_EState5":"-83.01292496","VSA_EState6":"-67.40290228","VSA_EState7":"-67.82876858","VSA_EState8":"-111.0669078","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1153,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.78e-16","BCUT2D_CHGLO":"-2.734917024","BCUT2D_LOGPHI":"-3.39e-16","BCUT2D_LOGPLOW":"-2.879852991","BCUT2D_MRHI":"-1.58e-16","BCUT2D_MRLOW":"-1.136303931","BCUT2D_MWHI":"4.67e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.15279576","BertzCT":"5643.16084","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.75","FractionCSP3":"0.807692308","H2O_3DPSA":"187.0","HELM":"PEPTIDE6823{[ac-].P.T.[Me_dL].[meL].[dL].[Me_dL].[dA].L.[dP]}$PEPTIDE6823,PEPTIDE6823,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6823{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6823,PEPTIDE6823,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6823","Ipc":"9.87e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.68605622","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.68605622","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.101203222","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.133587255","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_3.2.4.2.1","PAMPA":"-5.07","PC1":"-3.287824143","PC2":"-5.213098239","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.07","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'dL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6823","TPSA":"244.25","T_PAMPA":"73.36","VSA_EState1":"795.5986677","VSA_EState10":"0.0","VSA_EState2":"151.9555379","VSA_EState3":"-12.57603537","VSA_EState4":"0.0","VSA_EState5":"-83.01292496","VSA_EState6":"-67.40290228","VSA_EState7":"-67.82876858","VSA_EState8":"-111.0669078","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1154,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.36e-16","BCUT2D_CHGLO":"-2.736116149","BCUT2D_LOGPHI":"-3.44e-16","BCUT2D_LOGPLOW":"-2.878419004","BCUT2D_MRHI":"-1.22e-16","BCUT2D_MRLOW":"-1.136308046","BCUT2D_MWHI":"5.24e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.218871854","BertzCT":"5755.362918","CHCl3_3DPSA":"170.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.178082192","FpDensityMorgan3":"1.726027397","FractionCSP3":"0.811320755","H2O_3DPSA":"171.0","HELM":"PEPTIDE6824{[ac-].P.T.[Me_dL].[meL].[dL].[Me_dL].[meA].L.[dP]}$PEPTIDE6824,PEPTIDE6824,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6824{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6824,PEPTIDE6824,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6824","Ipc":"3.12e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.73885781","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.73885781","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.116005222","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.168795865","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_3.2.4.3.1","PAMPA":"-5.09","PC1":"-3.343964722","PC2":"-5.096176671","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6824","TPSA":"235.46","T_PAMPA":"71.51","VSA_EState1":"816.2519854","VSA_EState10":"0.0","VSA_EState2":"150.0396662","VSA_EState3":"-9.708304752","VSA_EState4":"0.0","VSA_EState5":"-84.10205933","VSA_EState6":"-68.34603645","VSA_EState7":"-68.44162757","VSA_EState8":"-118.7769568","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1155,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6825,PEPTIDE6825,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6825","Ipc":"1.1799999999999999e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.82205165","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82205165","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.122070569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.2160607","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_3.3.1.3.1","PAMPA":"-5.07","PC1":"-3.387487543","PC2":"-5.094550841","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.07","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'meL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6825","TPSA":"235.46","T_PAMPA":"73.66","VSA_EState1":"816.4887722","VSA_EState10":"0.0","VSA_EState2":"149.9365599","VSA_EState3":"-9.590852337","VSA_EState4":"0.0","VSA_EState5":"-84.13826648","VSA_EState6":"-68.3526249","VSA_EState7":"-68.48769478","VSA_EState8":"-118.9392269","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1156,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.08e-16","BCUT2D_CHGLO":"-2.739890749","BCUT2D_LOGPHI":"-3.29e-16","BCUT2D_LOGPLOW":"-2.876472919","BCUT2D_MRHI":"-1.35e-16","BCUT2D_MRLOW":"-1.136450658","BCUT2D_MWHI":"5.32e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.225844514","BertzCT":"5755.362918","CHCl3_3DPSA":"143.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.178082192","FpDensityMorgan3":"1.712328767","FractionCSP3":"0.811320755","H2O_3DPSA":"138.0","HELM":"PEPTIDE6826{[ac-].P.T.[Me_dL].[meL].[meL].L.[Me_dA].L.[dP]}$PEPTIDE6826,PEPTIDE6826,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6826{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6826,PEPTIDE6826,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6826","Ipc":"1.1799999999999999e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.82205165","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82205165","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.122070569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.2160607","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_3.3.1.4.1","PAMPA":"-5.32","PC1":"-3.387487543","PC2":"-5.094550841","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'meL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6826","TPSA":"235.46","T_PAMPA":"52.74","VSA_EState1":"816.4887722","VSA_EState10":"0.0","VSA_EState2":"149.9365599","VSA_EState3":"-9.590852337","VSA_EState4":"0.0","VSA_EState5":"-84.13826648","VSA_EState6":"-68.3526249","VSA_EState7":"-68.48769478","VSA_EState8":"-118.9392269","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1157,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.59e-16","BCUT2D_CHGLO":"-2.743396254","BCUT2D_LOGPHI":"-3.23e-16","BCUT2D_LOGPLOW":"-2.8747453","BCUT2D_MRHI":"-1.62e-16","BCUT2D_MRLOW":"-1.136545602","BCUT2D_MWHI":"4.31e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.233673918","BertzCT":"5755.362918","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.164383562","FpDensityMorgan3":"1.657534247","FractionCSP3":"0.811320755","H2O_3DPSA":"150.0","HELM":"PEPTIDE6827{[ac-].P.T.[Me_dL].[meL].[meL].[meL].A.L.[dP]}$PEPTIDE6827,PEPTIDE6827,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6827{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6827,PEPTIDE6827,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6827","Ipc":"5.31e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.85633683","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.85633683","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.122070569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.259836131","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_3.3.3.1.1","PAMPA":"-5.2","PC1":"-3.429481145","PC2":"-5.078122763","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'meL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6827","TPSA":"235.46","T_PAMPA":"62.83","VSA_EState1":"817.1236569","VSA_EState10":"0.0","VSA_EState2":"149.6193415","VSA_EState3":"-9.278579711","VSA_EState4":"0.0","VSA_EState5":"-84.24384522","VSA_EState6":"-68.35794267","VSA_EState7":"-68.57848477","VSA_EState8":"-119.3674794","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1158,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.59e-16","BCUT2D_CHGLO":"-2.743396254","BCUT2D_LOGPHI":"-3.23e-16","BCUT2D_LOGPLOW":"-2.8747453","BCUT2D_MRHI":"-1.62e-16","BCUT2D_MRLOW":"-1.136545602","BCUT2D_MWHI":"4.31e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.233673918","BertzCT":"5755.362918","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.164383562","FpDensityMorgan3":"1.657534247","FractionCSP3":"0.811320755","H2O_3DPSA":"157.0","HELM":"PEPTIDE6828{[ac-].P.T.[Me_dL].[meL].[meL].[meL].[dA].L.[dP]}$PEPTIDE6828,PEPTIDE6828,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6828{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6828,PEPTIDE6828,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6828","Ipc":"5.31e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.85633683","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.85633683","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.122070569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.259836131","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_3.3.3.2.1","PAMPA":"-5.01","PC1":"-3.429481145","PC2":"-5.078122763","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'meL', 'meL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6828","TPSA":"235.46","T_PAMPA":"78.33","VSA_EState1":"817.1236569","VSA_EState10":"0.0","VSA_EState2":"149.6193415","VSA_EState3":"-9.278579711","VSA_EState4":"0.0","VSA_EState5":"-84.24384522","VSA_EState6":"-68.35794267","VSA_EState7":"-68.57848477","VSA_EState8":"-119.3674794","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1159,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6829,PEPTIDE6829,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6829","Ipc":"1.36e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.90913842","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.90913842","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.136872569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.315311337","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L2_3.3.3.3.1","PAMPA":"-5.07","PC1":"-3.53106844","PC2":"-4.92705256","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.07","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'meL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6829","TPSA":"226.67","T_PAMPA":"73.32","VSA_EState1":"837.909382","VSA_EState10":"0.0","VSA_EState2":"147.5984351","VSA_EState3":"-6.305814376","VSA_EState4":"0.0","VSA_EState5":"-85.3329796","VSA_EState6":"-69.30107684","VSA_EState7":"-69.19134376","VSA_EState8":"-127.2099359","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.269905458"},"row_index":1160,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.19e-16","BCUT2D_CHGLO":"-2.744555281","BCUT2D_LOGPHI":"-3.06e-16","BCUT2D_LOGPLOW":"-2.87401714","BCUT2D_MRHI":"-1.44e-16","BCUT2D_MRLOW":"-1.136550389","BCUT2D_MWHI":"3.36e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.299993756","BertzCT":"5817.853759","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"45.99946091","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.662162162","FpDensityMorgan2":"1.121621622","FpDensityMorgan3":"1.567567568","FractionCSP3":"0.814814815","H2O_3DPSA":"147.0","HELM":"PEPTIDE6830{[ac-].P.T.[Me_dL].[meL].[meL].[meL].[Me_dA].L.[dP]}$PEPTIDE6830,PEPTIDE6830,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6830{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6830,PEPTIDE6830,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6830","Ipc":"1.36e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.90913842","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.90913842","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.136872569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.315311337","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L2_3.3.3.4.1","PAMPA":"-5.09","PC1":"-3.53106844","PC2":"-4.92705256","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'meL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6830","TPSA":"226.67","T_PAMPA":"71.84","VSA_EState1":"837.909382","VSA_EState10":"0.0","VSA_EState2":"147.5984351","VSA_EState3":"-6.305814376","VSA_EState4":"0.0","VSA_EState5":"-85.3329796","VSA_EState6":"-69.30107684","VSA_EState7":"-69.19134376","VSA_EState8":"-127.2099359","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.269905458"},"row_index":1161,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6831,PEPTIDE6831,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6831","Ipc":"5.31e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.85633683","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.85633683","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.122070569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.259836131","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_3.3.4.1.1","PAMPA":"-5.8","PC1":"-3.429481145","PC2":"-5.078122763","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.8","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'meL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6831","TPSA":"235.46","T_PAMPA":"21.76","VSA_EState1":"817.1236569","VSA_EState10":"0.0","VSA_EState2":"149.6193415","VSA_EState3":"-9.278579711","VSA_EState4":"0.0","VSA_EState5":"-84.24384522","VSA_EState6":"-68.35794267","VSA_EState7":"-68.57848477","VSA_EState8":"-119.3674794","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1162,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.19e-16","BCUT2D_CHGLO":"-2.744555281","BCUT2D_LOGPHI":"-3.06e-16","BCUT2D_LOGPLOW":"-2.87401714","BCUT2D_MRHI":"-1.44e-16","BCUT2D_MRLOW":"-1.136550389","BCUT2D_MWHI":"3.36e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.299993756","BertzCT":"5817.853759","CHCl3_3DPSA":"131.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"45.99946091","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.662162162","FpDensityMorgan2":"1.121621622","FpDensityMorgan3":"1.567567568","FractionCSP3":"0.814814815","H2O_3DPSA":"123.0","HELM":"PEPTIDE6832{[ac-].P.T.[Me_dL].[meL].[meL].[Me_dL].[meA].L.[dP]}$PEPTIDE6832,PEPTIDE6832,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6832{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6832,PEPTIDE6832,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6832","Ipc":"1.36e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.90913842","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.90913842","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.136872569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.315311337","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L2_3.3.4.3.1","PAMPA":"-5.09","PC1":"-3.53106844","PC2":"-4.92705256","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'meL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6832","TPSA":"226.67","T_PAMPA":"71.37","VSA_EState1":"837.909382","VSA_EState10":"0.0","VSA_EState2":"147.5984351","VSA_EState3":"-6.305814376","VSA_EState4":"0.0","VSA_EState5":"-85.3329796","VSA_EState6":"-69.30107684","VSA_EState7":"-69.19134376","VSA_EState8":"-127.2099359","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.269905458"},"row_index":1163,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6833,PEPTIDE6833,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6833","Ipc":"1.36e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.90913842","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.90913842","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.136872569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.315311337","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L2_3.3.4.4.1","PAMPA":"-5.22","PC1":"-3.53106844","PC2":"-4.92705256","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6833","TPSA":"226.67","T_PAMPA":"60.45","VSA_EState1":"837.909382","VSA_EState10":"0.0","VSA_EState2":"147.5984351","VSA_EState3":"-6.305814376","VSA_EState4":"0.0","VSA_EState5":"-85.3329796","VSA_EState6":"-69.30107684","VSA_EState7":"-69.19134376","VSA_EState8":"-127.2099359","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.269905458"},"row_index":1164,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.97e-16","BCUT2D_CHGLO":"-2.739373794","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.879221982","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136448295","BCUT2D_MWHI":"2.9e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.161000877","BertzCT":"5643.16084","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.208333333","FpDensityMorgan3":"1.763888889","FractionCSP3":"0.807692308","H2O_3DPSA":"174.0","HELM":"PEPTIDE6834{[ac-].P.T.[Me_dL].[meL].[Me_dL].L.[dA].L.[dP]}$PEPTIDE6834,PEPTIDE6834,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6834{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6834,PEPTIDE6834,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6834","Ipc":"1.4000000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.76925005","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.76925005","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.10726857","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.177362686","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_3.4.1.2.1","PAMPA":"-5.23","PC1":"-3.33152594","PC2":"-5.197134163","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.23","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'Me_dL', 'L', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6834","TPSA":"244.25","T_PAMPA":"59.92","VSA_EState1":"795.9538974","VSA_EState10":"0.0","VSA_EState2":"151.7574664","VSA_EState3":"-12.36361767","VSA_EState4":"0.0","VSA_EState5":"-83.04913211","VSA_EState6":"-67.40949073","VSA_EState7":"-67.87483579","VSA_EState8":"-111.3476208","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1165,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6835,PEPTIDE6835,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6835","Ipc":"1.1799999999999999e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.82205165","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82205165","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.122070569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.2160607","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_3.4.1.3.1","PAMPA":"-4.93","PC1":"-3.387487543","PC2":"-5.094550841","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'Me_dL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6835","TPSA":"235.46","T_PAMPA":"84.14","VSA_EState1":"816.4887722","VSA_EState10":"0.0","VSA_EState2":"149.9365599","VSA_EState3":"-9.590852337","VSA_EState4":"0.0","VSA_EState5":"-84.13826648","VSA_EState6":"-68.3526249","VSA_EState7":"-68.48769478","VSA_EState8":"-118.9392269","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1166,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.08e-16","BCUT2D_CHGLO":"-2.739890749","BCUT2D_LOGPHI":"-3.29e-16","BCUT2D_LOGPLOW":"-2.876472919","BCUT2D_MRHI":"-1.35e-16","BCUT2D_MRLOW":"-1.136450658","BCUT2D_MWHI":"5.32e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.225844514","BertzCT":"5755.362918","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.178082192","FpDensityMorgan3":"1.712328767","FractionCSP3":"0.811320755","H2O_3DPSA":"172.0","HELM":"PEPTIDE6836{[ac-].P.T.[Me_dL].[meL].[Me_dL].L.[Me_dA].L.[dP]}$PEPTIDE6836,PEPTIDE6836,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6836{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6836,PEPTIDE6836,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6836","Ipc":"1.1799999999999999e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.82205165","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82205165","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.122070569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.2160607","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_3.4.1.4.1","PAMPA":"-4.95","PC1":"-3.387487543","PC2":"-5.094550841","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.95","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'Me_dL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6836","TPSA":"235.46","T_PAMPA":"82.79","VSA_EState1":"816.4887722","VSA_EState10":"0.0","VSA_EState2":"149.9365599","VSA_EState3":"-9.590852337","VSA_EState4":"0.0","VSA_EState5":"-84.13826648","VSA_EState6":"-68.3526249","VSA_EState7":"-68.48769478","VSA_EState8":"-118.9392269","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1167,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6837,PEPTIDE6837,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6837","Ipc":"1.4000000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.76925005","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.76925005","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.10726857","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.177362686","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_3.4.2.2.1","PAMPA":"-5.51","PC1":"-3.33152594","PC2":"-5.197134163","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'Me_dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6837","TPSA":"244.25","T_PAMPA":"38.1","VSA_EState1":"795.9538974","VSA_EState10":"0.0","VSA_EState2":"151.7574664","VSA_EState3":"-12.36361767","VSA_EState4":"0.0","VSA_EState5":"-83.04913211","VSA_EState6":"-67.40949073","VSA_EState7":"-67.87483579","VSA_EState8":"-111.3476208","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1168,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.59e-16","BCUT2D_CHGLO":"-2.743396254","BCUT2D_LOGPHI":"-3.23e-16","BCUT2D_LOGPLOW":"-2.8747453","BCUT2D_MRHI":"-1.62e-16","BCUT2D_MRLOW":"-1.136545602","BCUT2D_MWHI":"4.31e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.233673918","BertzCT":"5755.362918","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.479159017","Chi4v":"4.479159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.164383562","FpDensityMorgan3":"1.657534247","FractionCSP3":"0.811320755","H2O_3DPSA":"151.0","HELM":"PEPTIDE6838{[ac-].P.T.[Me_dL].[meL].[Me_dL].[meL].A.L.[dP]}$PEPTIDE6838,PEPTIDE6838,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6838{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6838,PEPTIDE6838,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6838","Ipc":"5.31e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.85633683","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.85633683","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.122070569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.259836131","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_3.4.3.1.1","PAMPA":"-5.12","PC1":"-3.429481145","PC2":"-5.078122763","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'Me_dL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6838","TPSA":"235.46","T_PAMPA":"69.62","VSA_EState1":"817.1236569","VSA_EState10":"0.0","VSA_EState2":"149.6193415","VSA_EState3":"-9.278579711","VSA_EState4":"0.0","VSA_EState5":"-84.24384522","VSA_EState6":"-68.35794267","VSA_EState7":"-68.57848477","VSA_EState8":"-119.3674794","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1169,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.19e-16","BCUT2D_CHGLO":"-2.744555281","BCUT2D_LOGPHI":"-3.06e-16","BCUT2D_LOGPLOW":"-2.87401714","BCUT2D_MRHI":"-1.44e-16","BCUT2D_MRLOW":"-1.136550389","BCUT2D_MWHI":"3.36e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.299993756","BertzCT":"5817.853759","CHCl3_3DPSA":"129.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"45.99946091","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.662162162","FpDensityMorgan2":"1.121621622","FpDensityMorgan3":"1.567567568","FractionCSP3":"0.814814815","H2O_3DPSA":"123.0","HELM":"PEPTIDE6839{[ac-].P.T.[Me_dL].[meL].[Me_dL].[meL].[meA].L.[dP]}$PEPTIDE6839,PEPTIDE6839,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6839{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6839,PEPTIDE6839,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6839","Ipc":"1.36e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.90913842","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.90913842","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.136872569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.315311337","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L2_3.4.3.3.1","PAMPA":"-4.81","PC1":"-3.53106844","PC2":"-4.92705256","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.81","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6839","TPSA":"226.67","T_PAMPA":"91.21","VSA_EState1":"837.909382","VSA_EState10":"0.0","VSA_EState2":"147.5984351","VSA_EState3":"-6.305814376","VSA_EState4":"0.0","VSA_EState5":"-85.3329796","VSA_EState6":"-69.30107684","VSA_EState7":"-69.19134376","VSA_EState8":"-127.2099359","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.269905458"},"row_index":1170,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.19e-16","BCUT2D_CHGLO":"-2.744555281","BCUT2D_LOGPHI":"-3.06e-16","BCUT2D_LOGPLOW":"-2.87401714","BCUT2D_MRHI":"-1.44e-16","BCUT2D_MRLOW":"-1.136550389","BCUT2D_MWHI":"3.36e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.299993756","BertzCT":"5817.853759","CHCl3_3DPSA":"124.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"45.99946091","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.662162162","FpDensityMorgan2":"1.121621622","FpDensityMorgan3":"1.567567568","FractionCSP3":"0.814814815","H2O_3DPSA":"129.0","HELM":"PEPTIDE6840{[ac-].P.T.[Me_dL].[meL].[Me_dL].[meL].[Me_dA].L.[dP]}$PEPTIDE6840,PEPTIDE6840,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6840{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6840,PEPTIDE6840,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6840","Ipc":"1.36e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.90913842","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.90913842","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.136872569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.315311337","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L2_3.4.3.4.1","PAMPA":"-4.91","PC1":"-3.53106844","PC2":"-4.92705256","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.91","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'Me_dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6840","TPSA":"226.67","T_PAMPA":"85.33","VSA_EState1":"837.909382","VSA_EState10":"0.0","VSA_EState2":"147.5984351","VSA_EState3":"-6.305814376","VSA_EState4":"0.0","VSA_EState5":"-85.3329796","VSA_EState6":"-69.30107684","VSA_EState7":"-69.19134376","VSA_EState8":"-127.2099359","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.269905458"},"row_index":1171,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.19e-16","BCUT2D_CHGLO":"-2.744555281","BCUT2D_LOGPHI":"-3.06e-16","BCUT2D_LOGPLOW":"-2.87401714","BCUT2D_MRHI":"-1.44e-16","BCUT2D_MRLOW":"-1.136550389","BCUT2D_MWHI":"3.36e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.299993756","BertzCT":"5817.853759","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"45.99946091","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.662162162","FpDensityMorgan2":"1.121621622","FpDensityMorgan3":"1.567567568","FractionCSP3":"0.814814815","H2O_3DPSA":"159.0","HELM":"PEPTIDE6841{[ac-].P.T.[Me_dL].[meL].[Me_dL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6841,PEPTIDE6841,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6841{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6841,PEPTIDE6841,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6841","Ipc":"1.36e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.90913842","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.90913842","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.136872569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.315311337","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L2_3.4.4.4.1","PAMPA":"-5.32","PC1":"-3.53106844","PC2":"-4.92705256","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'meL', 'Me_dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6841","TPSA":"226.67","T_PAMPA":"52.89","VSA_EState1":"837.909382","VSA_EState10":"0.0","VSA_EState2":"147.5984351","VSA_EState3":"-6.305814376","VSA_EState4":"0.0","VSA_EState5":"-85.3329796","VSA_EState6":"-69.30107684","VSA_EState7":"-69.19134376","VSA_EState8":"-127.2099359","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.269905458"},"row_index":1172,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.36e-16","BCUT2D_CHGLO":"-2.736116149","BCUT2D_LOGPHI":"-3.44e-16","BCUT2D_LOGPLOW":"-2.878419004","BCUT2D_MRHI":"-1.22e-16","BCUT2D_MRLOW":"-1.136308046","BCUT2D_MWHI":"5.24e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.218871854","BertzCT":"5755.362918","CHCl3_3DPSA":"169.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.178082192","FpDensityMorgan3":"1.726027397","FractionCSP3":"0.811320755","H2O_3DPSA":"168.0","HELM":"PEPTIDE6842{[ac-].P.T.[Me_dL].[Me_dL].L.[meL].[Me_dA].L.[dP]}$PEPTIDE6842,PEPTIDE6842,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6842{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6842,PEPTIDE6842,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6842","Ipc":"3.12e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.73885781","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.73885781","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.116005222","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.168795865","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_4.1.3.4.1","PAMPA":"-4.92","PC1":"-3.343964722","PC2":"-5.096176671","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'Me_dL', 'L', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6842","TPSA":"235.46","T_PAMPA":"84.26","VSA_EState1":"816.2519854","VSA_EState10":"0.0","VSA_EState2":"150.0396662","VSA_EState3":"-9.708304752","VSA_EState4":"0.0","VSA_EState5":"-84.10205933","VSA_EState6":"-68.34603645","VSA_EState7":"-68.44162757","VSA_EState8":"-118.7769568","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1173,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6843,PEPTIDE6843,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6843","Ipc":"1.7400000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.65177104","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.65177104","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.101203222","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.113320659","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_4.2.1.4.1","PAMPA":"-5.68","PC1":"-3.263809241","PC2":"-5.233976694","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'Me_dL', 'dL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6843","TPSA":"244.25","T_PAMPA":"27.71","VSA_EState1":"795.0822259","VSA_EState10":"0.0","VSA_EState2":"152.177791","VSA_EState3":"-12.79334271","VSA_EState4":"0.0","VSA_EState5":"-82.90734622","VSA_EState6":"-67.39758451","VSA_EState7":"-67.73797859","VSA_EState8":"-110.7570983","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1174,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.732303612","BCUT2D_LOGPHI":"-2.95e-16","BCUT2D_LOGPLOW":"-2.88265452","BCUT2D_MRHI":"-1.96e-16","BCUT2D_MRLOW":"-1.136237743","BCUT2D_MWHI":"3.46e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.145917357","BertzCT":"5643.16084","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.222222222","FpDensityMorgan3":"1.805555556","FractionCSP3":"0.807692308","H2O_3DPSA":"184.0","HELM":"PEPTIDE6844{[ac-].P.T.[Me_dL].[Me_dL].[dL].[dL].[Me_dA].L.[dP]}$PEPTIDE6844,PEPTIDE6844,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6844{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6844,PEPTIDE6844,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6844","Ipc":"1.7400000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.65177104","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.65177104","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.101203222","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.113320659","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_4.2.2.4.1","PAMPA":"-5.27","PC1":"-3.263809241","PC2":"-5.233976694","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.27","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'Me_dL', 'dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6844","TPSA":"244.25","T_PAMPA":"57.01","VSA_EState1":"795.0822259","VSA_EState10":"0.0","VSA_EState2":"152.177791","VSA_EState3":"-12.79334271","VSA_EState4":"0.0","VSA_EState5":"-82.90734622","VSA_EState6":"-67.39758451","VSA_EState7":"-67.73797859","VSA_EState8":"-110.7570983","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1175,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.78e-16","BCUT2D_CHGLO":"-2.734917024","BCUT2D_LOGPHI":"-3.39e-16","BCUT2D_LOGPLOW":"-2.879852991","BCUT2D_MRHI":"-1.58e-16","BCUT2D_MRLOW":"-1.136303931","BCUT2D_MWHI":"4.67e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.15279576","BertzCT":"5643.16084","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"40.59859373","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.75","FractionCSP3":"0.807692308","H2O_3DPSA":"165.0","HELM":"PEPTIDE6845{[ac-].P.T.[Me_dL].[Me_dL].[dL].[Me_dL].[dA].L.[dP]}$PEPTIDE6845,PEPTIDE6845,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6845{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6845,PEPTIDE6845,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6845","Ipc":"9.87e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.68605622","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.68605622","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.101203222","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.133587255","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_4.2.4.2.1","PAMPA":"-5.11","PC1":"-3.287824143","PC2":"-5.213098239","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'Me_dL', 'dL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6845","TPSA":"244.25","T_PAMPA":"70.19","VSA_EState1":"795.5986677","VSA_EState10":"0.0","VSA_EState2":"151.9555379","VSA_EState3":"-12.57603537","VSA_EState4":"0.0","VSA_EState5":"-83.01292496","VSA_EState6":"-67.40290228","VSA_EState7":"-67.82876858","VSA_EState8":"-111.0669078","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1176,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.08e-16","BCUT2D_CHGLO":"-2.739890749","BCUT2D_LOGPHI":"-3.29e-16","BCUT2D_LOGPLOW":"-2.876472919","BCUT2D_MRHI":"-1.35e-16","BCUT2D_MRLOW":"-1.136450658","BCUT2D_MWHI":"5.32e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.225844514","BertzCT":"5755.362918","CHCl3_3DPSA":"167.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"40.55751021","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"89.09930615","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.178082192","FpDensityMorgan3":"1.712328767","FractionCSP3":"0.811320755","H2O_3DPSA":"164.0","HELM":"PEPTIDE6846{[ac-].P.T.[Me_dL].[Me_dL].[meL].L.[meA].L.[dP]}$PEPTIDE6846,PEPTIDE6846,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6846{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6846,PEPTIDE6846,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6846","Ipc":"1.1799999999999999e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.82205165","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82205165","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.122070569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.2160607","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_4.3.1.3.1","PAMPA":"-5.09","PC1":"-3.387487543","PC2":"-5.094550841","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'Me_dL', 'meL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6846","TPSA":"235.46","T_PAMPA":"72.07","VSA_EState1":"816.4887722","VSA_EState10":"0.0","VSA_EState2":"149.9365599","VSA_EState3":"-9.590852337","VSA_EState4":"0.0","VSA_EState5":"-84.13826648","VSA_EState6":"-68.3526249","VSA_EState7":"-68.48769478","VSA_EState8":"-118.9392269","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1177,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6847,PEPTIDE6847,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6847","Ipc":"5.31e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.85633683","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.85633683","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.122070569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.259836131","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_4.3.3.1.1","PAMPA":"-5.15","PC1":"-3.429481145","PC2":"-5.078122763","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'Me_dL', 'meL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6847","TPSA":"235.46","T_PAMPA":"66.51","VSA_EState1":"817.1236569","VSA_EState10":"0.0","VSA_EState2":"149.6193415","VSA_EState3":"-9.278579711","VSA_EState4":"0.0","VSA_EState5":"-84.24384522","VSA_EState6":"-68.35794267","VSA_EState7":"-68.57848477","VSA_EState8":"-119.3674794","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1178,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.19e-16","BCUT2D_CHGLO":"-2.744555281","BCUT2D_LOGPHI":"-3.06e-16","BCUT2D_LOGPLOW":"-2.87401714","BCUT2D_MRHI":"-1.44e-16","BCUT2D_MRLOW":"-1.136550389","BCUT2D_MWHI":"3.36e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.299993756","BertzCT":"5817.853759","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"45.99946091","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.662162162","FpDensityMorgan2":"1.121621622","FpDensityMorgan3":"1.567567568","FractionCSP3":"0.814814815","H2O_3DPSA":"129.0","HELM":"PEPTIDE6848{[ac-].P.T.[Me_dL].[Me_dL].[meL].[meL].[Me_dA].L.[dP]}$PEPTIDE6848,PEPTIDE6848,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6848{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6848,PEPTIDE6848,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6848","Ipc":"1.36e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.90913842","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.90913842","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.136872569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.315311337","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L2_4.3.3.4.1","PAMPA":"-5.08","PC1":"-3.53106844","PC2":"-4.92705256","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.08","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'Me_dL', 'meL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6848","TPSA":"226.67","T_PAMPA":"72.76","VSA_EState1":"837.909382","VSA_EState10":"0.0","VSA_EState2":"147.5984351","VSA_EState3":"-6.305814376","VSA_EState4":"0.0","VSA_EState5":"-85.3329796","VSA_EState6":"-69.30107684","VSA_EState7":"-69.19134376","VSA_EState8":"-127.2099359","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.269905458"},"row_index":1179,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6849,PEPTIDE6849,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6849","Ipc":"1.36e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.90913842","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.90913842","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.136872569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.315311337","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L2_4.3.4.3.1","PAMPA":"-5.0","PC1":"-3.53106844","PC2":"-4.92705256","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'Me_dL', 'meL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.19e-16","BCUT2D_CHGLO":"-2.744555281","BCUT2D_LOGPHI":"-3.06e-16","BCUT2D_LOGPLOW":"-2.87401714","BCUT2D_MRHI":"-1.44e-16","BCUT2D_MRLOW":"-1.136550389","BCUT2D_MWHI":"3.36e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.299993756","BertzCT":"5817.853759","CHCl3_3DPSA":"124.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.57993164","Chi4v":"4.57993164","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"45.99946091","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.662162162","FpDensityMorgan2":"1.121621622","FpDensityMorgan3":"1.567567568","FractionCSP3":"0.814814815","H2O_3DPSA":"124.0","HELM":"PEPTIDE6850{[ac-].P.T.[Me_dL].[Me_dL].[meL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6850,PEPTIDE6850,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6850{<a 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6850,PEPTIDE6850,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6850","Ipc":"1.36e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.90913842","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.90913842","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.136872569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.315311337","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L2_4.3.4.4.1","PAMPA":"-5.05","PC1":"-3.53106844","PC2":"-4.92705256","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'Me_dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6850","TPSA":"226.67","T_PAMPA":"74.79","VSA_EState1":"837.909382","VSA_EState10":"0.0","VSA_EState2":"147.5984351","VSA_EState3":"-6.305814376","VSA_EState4":"0.0","VSA_EState5":"-85.3329796","VSA_EState6":"-69.30107684","VSA_EState7":"-69.19134376","VSA_EState8":"-127.2099359","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.269905458"},"row_index":1181,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6851,PEPTIDE6851,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6851","Ipc":"1.1799999999999999e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.82205165","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.82205165","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.122070569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.2160607","MinPartialCharge":"-0.458374952","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L2_4.4.1.3.1","PAMPA":"-5.14","PC1":"-3.387487543","PC2":"-5.094550841","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.14","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'Me_dL', 'Me_dL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6851","TPSA":"235.46","T_PAMPA":"67.31","VSA_EState1":"816.4887722","VSA_EState10":"0.0","VSA_EState2":"149.9365599","VSA_EState3":"-9.590852337","VSA_EState4":"0.0","VSA_EState5":"-84.13826648","VSA_EState6":"-68.3526249","VSA_EState7":"-68.48769478","VSA_EState8":"-118.9392269","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1182,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.97e-16","BCUT2D_CHGLO":"-2.739373794","BCUT2D_LOGPHI":"-3.14e-16","BCUT2D_LOGPLOW":"-2.879221982","BCUT2D_MRHI":"-1.87e-16","BCUT2D_MRLOW":"-1.136448295","BCUT2D_MWHI":"2.9e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.161000877","BertzCT":"5643.16084","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.208333333","FpDensityMorgan3":"1.763888889","FractionCSP3":"0.807692308","H2O_3DPSA":"151.0","HELM":"PEPTIDE6852{[ac-].P.T.[Me_dL].[Me_dL].[Me_dL].[dL].[dA].L.[dP]}$PEPTIDE6852,PEPTIDE6852,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6852{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6852,PEPTIDE6852,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6852","Ipc":"1.4000000000000002e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.76925005","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.76925005","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.10726857","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.177362686","MinPartialCharge":"-0.458374952","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L2_4.4.2.2.1","PAMPA":"-5.64","PC1":"-3.33152594","PC2":"-5.197134163","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'Me_dL', 'Me_dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6852","TPSA":"244.25","T_PAMPA":"30.24","VSA_EState1":"795.9538974","VSA_EState10":"0.0","VSA_EState2":"151.7574664","VSA_EState3":"-12.36361767","VSA_EState4":"0.0","VSA_EState5":"-83.04913211","VSA_EState6":"-67.40949073","VSA_EState7":"-67.87483579","VSA_EState8":"-111.3476208","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1183,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6853,PEPTIDE6853,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"6853","Ipc":"1.36e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.90913842","MaxAbsPartialCharge":"0.458374952","MaxEStateIndex":"17.90913842","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.136872569","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.315311337","MinPartialCharge":"-0.458374952","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"30","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L2_4.4.3.3.1","PAMPA":"-5.08","PC1":"-3.53106844","PC2":"-4.92705256","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.08","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'Me_dL', 'Me_dL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6853","TPSA":"226.67","T_PAMPA":"72.56","VSA_EState1":"837.909382","VSA_EState10":"0.0","VSA_EState2":"147.5984351","VSA_EState3":"-6.305814376","VSA_EState4":"0.0","VSA_EState5":"-85.3329796","VSA_EState6":"-69.30107684","VSA_EState7":"-69.19134376","VSA_EState8":"-127.2099359","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.269905458"},"row_index":1184,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.54e-16","BCUT2D_CHGLO":"-2.715656644","BCUT2D_LOGPHI":"-2.6e-16","BCUT2D_LOGPLOW":"-2.897804897","BCUT2D_MRHI":"-2.16e-16","BCUT2D_MRLOW":"-1.135792006","BCUT2D_MWHI":"3.92e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.911630599","BertzCT":"5308.336249","CHCl3_3DPSA":"200.0","Caco2":"","Chi0":"124.1767619","Chi0n":"116.0156536","Chi0v":"33.01565355","Chi1":"64.88893408","Chi1n":"57.80212087","Chi1v":"16.6716257","Chi2n":"11.27952894","Chi2v":"11.27952894","Chi3n":"6.484852666","Chi3v":"6.484852666","Chi4n":"3.964265126","Chi4v":"3.964265126","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"355.2379155","EState_VSA10":"40.68076078","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"78.17432122","ExactMolWt":"973.6212045","FpDensityMorgan1":"0.666666667","FpDensityMorgan2":"1.115942029","FpDensityMorgan3":"1.579710145","FractionCSP3":"0.795918367","H2O_3DPSA":"198.0","HELM":"PEPTIDE6854{[ac-].P.T.[dL].L.L.L.A.L.[dP]}$PEPTIDE6854,PEPTIDE6854,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6854{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6854,PEPTIDE6854,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"69","HeavyAtomMolWt":"890.591","ID":"6854","Ipc":"1.76e+54","Kappa1":"11.32537463","Kappa2":"26.61570111","Kappa3":"17.55974024","LabuteASA":"525.3553959","MDCK":"","MaxAbsEStateIndex":"16.90767778","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.90767778","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.002375598","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.576028715","MinPartialCharge":"-0.458375098","MolLogP":"1.5776","MolMR":"257.1619","MolWt":"974.255","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"7","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"7","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"390","Original_Name_in_Source_Literature":"L3_1.1.1.1.1","PAMPA":"-6.33","PC1":"-2.923990745","PC2":"-5.53282861","PEOE_VSA1":"51.70537589","PEOE_VSA10":"60.24105024","PEOE_VSA11":"9.882894548","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"110.3156762","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"166.7427796","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.96851293","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"12.99371937","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'L', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"37.16869347","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"142.1685119","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"250.6085719","SlogP_VSA6":"0.0","SlogP_VSA7":"9.882894548","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6854","TPSA":"270.62","T_PAMPA":"7.01","VSA_EState1":"732.4856261","VSA_EState10":"0.0","VSA_EState2":"157.7479233","VSA_EState3":"-21.36732971","VSA_EState4":"0.0","VSA_EState5":"-79.39923017","VSA_EState6":"-64.49570032","VSA_EState7":"-65.44453675","VSA_EState8":"-87.61008579","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"7","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.138091203"},"row_index":1185,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6855,PEPTIDE6855,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"69","HeavyAtomMolWt":"890.591","ID":"6855","Ipc":"1.76e+54","Kappa1":"11.32537463","Kappa2":"26.61570111","Kappa3":"17.55974024","LabuteASA":"525.3553959","MDCK":"","MaxAbsEStateIndex":"16.90767778","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.90767778","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.002375598","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.576028715","MinPartialCharge":"-0.458375098","MolLogP":"1.5776","MolMR":"257.1619","MolWt":"974.255","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"7","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"7","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"390","Original_Name_in_Source_Literature":"L3_1.1.1.2.1","PAMPA":"-6.57","PC1":"-2.923990745","PC2":"-5.53282861","PEOE_VSA1":"51.70537589","PEOE_VSA10":"60.24105024","PEOE_VSA11":"9.882894548","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"110.3156762","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.57","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"166.7427796","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.96851293","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"12.99371937","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'L', 'L', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.71e-16","BCUT2D_CHGLO":"-2.717630377","BCUT2D_LOGPHI":"-2.45e-16","BCUT2D_LOGPLOW":"-2.896688254","BCUT2D_MRHI":"-1.72e-16","BCUT2D_MRLOW":"-1.135796494","BCUT2D_MWHI":"4.7e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.979180463","BertzCT":"5419.642436","CHCl3_3DPSA":"211.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.065037749","Chi4v":"4.065037749","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"40.68076078","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"80.87475481","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.685714286","FpDensityMorgan2":"1.157142857","FpDensityMorgan3":"1.642857143","FractionCSP3":"0.8","H2O_3DPSA":"213.0","HELM":"PEPTIDE6856{[ac-].P.T.[dL].L.L.L.[meA].L.[dP]}$PEPTIDE6856,PEPTIDE6856,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6856{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6856,PEPTIDE6856,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6856","Ipc":"1.1299999999999999e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.94778194","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.94778194","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.611237325","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_1.1.1.3.1","PAMPA":"-6.63","PC1":"-2.950433242","PC2":"-5.456454501","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'L', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6856","TPSA":"261.83","T_PAMPA":"3.6","VSA_EState1":"752.7524835","VSA_EState10":"0.0","VSA_EState2":"156.1368028","VSA_EState3":"-18.80435032","VSA_EState4":"0.0","VSA_EState5":"-80.48836454","VSA_EState6":"-65.43883449","VSA_EState7":"-66.05739573","VSA_EState8":"-94.93367448","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1187,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6857,PEPTIDE6857,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6857","Ipc":"1.1299999999999999e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.94778194","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.94778194","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.611237325","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_1.1.1.4.1","PAMPA":"-7.08","PC1":"-2.950433242","PC2":"-5.456454501","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.08","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6859,PEPTIDE6859,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"69","HeavyAtomMolWt":"890.591","ID":"6859","Ipc":"1.76e+54","Kappa1":"11.32537463","Kappa2":"26.61570111","Kappa3":"17.55974024","LabuteASA":"525.3553959","MDCK":"","MaxAbsEStateIndex":"16.90767778","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.90767778","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.002375598","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.576028715","MinPartialCharge":"-0.458375098","MolLogP":"1.5776","MolMR":"257.1619","MolWt":"974.255","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"7","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"7","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"390","Original_Name_in_Source_Literature":"L3_1.1.2.2.1","PAMPA":"-6.15","PC1":"-2.923990745","PC2":"-5.53282861","PEOE_VSA1":"51.70537589","PEOE_VSA10":"60.24105024","PEOE_VSA11":"9.882894548","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"110.3156762","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"166.7427796","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.96851293","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"12.99371937","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6860,PEPTIDE6860,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6860","Ipc":"1.1299999999999999e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.94778194","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.94778194","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.611237325","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_1.1.2.3.1","PAMPA":"-4.89","PC1":"-2.950433242","PC2":"-5.456454501","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'L', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6860","TPSA":"261.83","T_PAMPA":"86.21","VSA_EState1":"752.7524835","VSA_EState10":"0.0","VSA_EState2":"156.1368028","VSA_EState3":"-18.80435032","VSA_EState4":"0.0","VSA_EState5":"-80.48836454","VSA_EState6":"-65.43883449","VSA_EState7":"-66.05739573","VSA_EState8":"-94.93367448","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1191,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6861,PEPTIDE6861,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6861","Ipc":"1.1299999999999999e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.94778194","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.94778194","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.611237325","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_1.1.2.4.1","PAMPA":"-5.01","PC1":"-2.950433242","PC2":"-5.456454501","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'L', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6861","TPSA":"261.83","T_PAMPA":"77.95","VSA_EState1":"752.7524835","VSA_EState10":"0.0","VSA_EState2":"156.1368028","VSA_EState3":"-18.80435032","VSA_EState4":"0.0","VSA_EState5":"-80.48836454","VSA_EState6":"-65.43883449","VSA_EState7":"-66.05739573","VSA_EState8":"-94.93367448","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1192,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.93e-16","BCUT2D_CHGLO":"-2.724069932","BCUT2D_LOGPHI":"-2.74e-16","BCUT2D_LOGPLOW":"-2.89490501","BCUT2D_MRHI":"-2.13e-16","BCUT2D_MRLOW":"-1.135988638","BCUT2D_MWHI":"5.37e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.984194794","BertzCT":"5419.642436","CHCl3_3DPSA":"200.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"40.68076078","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"80.87475481","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.7","FpDensityMorgan2":"1.228571429","FpDensityMorgan3":"1.785714286","FractionCSP3":"0.8","H2O_3DPSA":"191.0","HELM":"PEPTIDE6862{[ac-].P.T.[dL].L.L.[meL].A.L.[dP]}$PEPTIDE6862,PEPTIDE6862,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6862{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6862,PEPTIDE6862,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6862","Ipc":"4.86e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.05166437","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.05166437","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.679184032","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_1.1.3.1.1","PAMPA":"-5.82","PC1":"-2.935374849","PC2":"-5.464847533","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'L', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6862","TPSA":"261.83","T_PAMPA":"20.99","VSA_EState1":"753.1910751","VSA_EState10":"0.0","VSA_EState2":"155.9778497","VSA_EState3":"-18.650343","VSA_EState4":"0.0","VSA_EState5":"-80.59394328","VSA_EState6":"-65.44415226","VSA_EState7":"-66.14818573","VSA_EState8":"-95.16563385","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1193,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.93e-16","BCUT2D_CHGLO":"-2.724069932","BCUT2D_LOGPHI":"-2.74e-16","BCUT2D_LOGPLOW":"-2.89490501","BCUT2D_MRHI":"-2.13e-16","BCUT2D_MRLOW":"-1.135988638","BCUT2D_MWHI":"5.37e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.984194794","BertzCT":"5419.642436","CHCl3_3DPSA":"201.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"40.68076078","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"80.87475481","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.7","FpDensityMorgan2":"1.228571429","FpDensityMorgan3":"1.785714286","FractionCSP3":"0.8","H2O_3DPSA":"212.0","HELM":"PEPTIDE6863{[ac-].P.T.[dL].L.L.[meL].[dA].L.[dP]}$PEPTIDE6863,PEPTIDE6863,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6863{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6863,PEPTIDE6863,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6863","Ipc":"4.86e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.05166437","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.05166437","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.679184032","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_1.1.3.2.1","PAMPA":"-6.47","PC1":"-2.935374849","PC2":"-5.464847533","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'L', 'meL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6864,PEPTIDE6864,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6864","Ipc":"1.94e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.22194498","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.22194498","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.031979596","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.77843467","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_1.1.3.3.1","PAMPA":"-6.27","PC1":"-3.080401816","PC2":"-5.370444792","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.27","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'L', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6864","TPSA":"253.04","T_PAMPA":"8.02","VSA_EState1":"773.7087828","VSA_EState10":"0.0","VSA_EState2":"154.1667291","VSA_EState3":"-15.88736361","VSA_EState4":"0.0","VSA_EState5":"-81.68307765","VSA_EState6":"-66.38728643","VSA_EState7":"-66.76104472","VSA_EState8":"-102.7400729","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1195,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6865,PEPTIDE6865,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6865","Ipc":"1.94e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.22194498","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.22194498","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.031979596","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.77843467","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_1.1.3.4.1","PAMPA":"-5.82","PC1":"-3.080401816","PC2":"-5.370444792","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'L', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a 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'P', 'T', 'dL', 'L', 'L', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6867,PEPTIDE6867,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6867","Ipc":"4.86e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.05166437","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.05166437","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.679184032","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_1.1.4.2.1","PAMPA":"-6.3","PC1":"-2.935374849","PC2":"-5.464847533","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'L', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 29.1, 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'P', 'T', 'dL', 'L', 'L', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6868","TPSA":"253.04","T_PAMPA":"33.05","VSA_EState1":"773.7087828","VSA_EState10":"0.0","VSA_EState2":"154.1667291","VSA_EState3":"-15.88736361","VSA_EState4":"0.0","VSA_EState5":"-81.68307765","VSA_EState6":"-66.38728643","VSA_EState7":"-66.76104472","VSA_EState8":"-102.7400729","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1199,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6869,PEPTIDE6869,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"69","HeavyAtomMolWt":"890.591","ID":"6869","Ipc":"1.76e+54","Kappa1":"11.32537463","Kappa2":"26.61570111","Kappa3":"17.55974024","LabuteASA":"525.3553959","MDCK":"","MaxAbsEStateIndex":"16.90767778","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.90767778","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.002375598","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.576028715","MinPartialCharge":"-0.458375098","MolLogP":"1.5776","MolMR":"257.1619","MolWt":"974.255","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"7","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"7","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"390","Original_Name_in_Source_Literature":"L3_1.2.1.1.1","PAMPA":"-6.45","PC1":"-2.923990745","PC2":"-5.53282861","PEOE_VSA1":"51.70537589","PEOE_VSA10":"60.24105024","PEOE_VSA11":"9.882894548","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"110.3156762","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.45","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"166.7427796","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.96851293","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"12.99371937","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6871,PEPTIDE6871,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6871","Ipc":"1.1299999999999999e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.94778194","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.94778194","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.611237325","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_1.2.1.4.1","PAMPA":"-6.4","PC1":"-2.950433242","PC2":"-5.456454501","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'dL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 20.31, 29.1, 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'P', 'T', 'dL', 'L', 'dL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6872","TPSA":"261.83","T_PAMPA":"64.26","VSA_EState1":"752.7524835","VSA_EState10":"0.0","VSA_EState2":"156.1368028","VSA_EState3":"-18.80435032","VSA_EState4":"0.0","VSA_EState5":"-80.48836454","VSA_EState6":"-65.43883449","VSA_EState7":"-66.05739573","VSA_EState8":"-94.93367448","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1203,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6873,PEPTIDE6873,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6873","Ipc":"1.1299999999999999e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.94778194","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.94778194","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.611237325","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_1.2.2.4.1","PAMPA":"-5.24","PC1":"-2.950433242","PC2":"-5.456454501","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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'P', 'T', 'dL', 'L', 'dL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6875,PEPTIDE6875,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6875","Ipc":"1.94e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.22194498","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.22194498","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.031979596","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.77843467","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_1.2.3.3.1","PAMPA":"-5.96","PC1":"-3.080401816","PC2":"-5.370444792","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6875","TPSA":"253.04","T_PAMPA":"15.65","VSA_EState1":"773.7087828","VSA_EState10":"0.0","VSA_EState2":"154.1667291","VSA_EState3":"-15.88736361","VSA_EState4":"0.0","VSA_EState5":"-81.68307765","VSA_EState6":"-66.38728643","VSA_EState7":"-66.76104472","VSA_EState8":"-102.7400729","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1206,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.72654216","BCUT2D_LOGPHI":"-2.98e-16","BCUT2D_LOGPLOW":"-2.892567672","BCUT2D_MRHI":"-2.31e-16","BCUT2D_MRLOW":"-1.136118805","BCUT2D_MWHI":"3.34e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.990342983","BertzCT":"5419.642436","CHCl3_3DPSA":"204.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.7","FpDensityMorgan2":"1.228571429","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"206.0","HELM":"PEPTIDE6876{[ac-].P.T.[dL].L.[meL].L.[dA].L.[dP]}$PEPTIDE6876,PEPTIDE6876,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6876{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6876,PEPTIDE6876,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6876","Ipc":"2.6e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.18349972","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.18349972","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.023242945","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.750017365","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_1.3.1.2.1","PAMPA":"-6.07","PC1":"-2.98005527","PC2":"-5.465709161","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.07","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'meL', 'L', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6876","TPSA":"261.83","T_PAMPA":"12.44","VSA_EState1":"753.3765072","VSA_EState10":"0.0","VSA_EState2":"155.9167616","VSA_EState3":"-18.57490878","VSA_EState4":"0.0","VSA_EState5":"-80.63015043","VSA_EState6":"-65.45074071","VSA_EState7":"-66.19425294","VSA_EState8":"-95.27654931","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1207,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6877,PEPTIDE6877,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6877","Ipc":"2.44e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.2705865","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2705865","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.038044944","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.849268003","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_1.3.1.3.1","PAMPA":"-5.14","PC1":"-3.095359102","PC2":"-5.366755229","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.14","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6878,PEPTIDE6878,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6878","Ipc":"2.44e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.2705865","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2705865","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.038044944","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.849268003","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_1.3.1.4.1","PAMPA":"-5.93","PC1":"-3.095359102","PC2":"-5.366755229","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'meL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6878","TPSA":"253.04","T_PAMPA":"16.62","VSA_EState1":"773.775772","VSA_EState10":"0.0","VSA_EState2":"154.2006064","VSA_EState3":"-15.90689466","VSA_EState4":"0.0","VSA_EState5":"-81.7192848","VSA_EState6":"-66.39387488","VSA_EState7":"-66.80711192","VSA_EState8":"-102.7325454","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1209,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6879,PEPTIDE6879,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6879","Ipc":"2.6e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.18349972","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.18349972","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.023242945","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.750017365","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_1.3.2.2.1","PAMPA":"-5.08","PC1":"-2.98005527","PC2":"-5.465709161","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.08","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'meL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 29.1, 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6880,PEPTIDE6880,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6880","Ipc":"2.44e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.2705865","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2705865","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.038044944","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.849268003","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_1.3.2.3.1","PAMPA":"-4.91","PC1":"-3.095359102","PC2":"-5.366755229","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.91","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'meL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6880","TPSA":"253.04","T_PAMPA":"85.5","VSA_EState1":"773.775772","VSA_EState10":"0.0","VSA_EState2":"154.2006064","VSA_EState3":"-15.90689466","VSA_EState4":"0.0","VSA_EState5":"-81.7192848","VSA_EState6":"-66.39387488","VSA_EState7":"-66.80711192","VSA_EState8":"-102.7325454","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1211,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6881,PEPTIDE6881,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6881","Ipc":"2.44e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.2705865","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2705865","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.038044944","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.849268003","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_1.3.2.4.1","PAMPA":"-5.28","PC1":"-3.095359102","PC2":"-5.366755229","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'meL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6881","TPSA":"253.04","T_PAMPA":"55.83","VSA_EState1":"773.775772","VSA_EState10":"0.0","VSA_EState2":"154.2006064","VSA_EState3":"-15.90689466","VSA_EState4":"0.0","VSA_EState5":"-81.7192848","VSA_EState6":"-66.39387488","VSA_EState7":"-66.80711192","VSA_EState8":"-102.7325454","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1212,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.736645252","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.890586161","BCUT2D_MRHI":"-1.8e-16","BCUT2D_MRLOW":"-1.136310711","BCUT2D_MWHI":"5.01e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.133490995","BertzCT":"5643.16084","CHCl3_3DPSA":"167.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.75","FractionCSP3":"0.807692308","H2O_3DPSA":"159.0","HELM":"PEPTIDE6882{[ac-].P.T.[dL].L.[meL].[Me_dL].[meA].L.[dP]}$PEPTIDE6882,PEPTIDE6882,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6882{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6882,PEPTIDE6882,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6882","Ipc":"9.55e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.53861165","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.53861165","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.052846943","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.064893003","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_1.3.4.3.1","PAMPA":"-5.32","PC1":"-3.30410131","PC2":"-5.234910766","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'meL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6882","TPSA":"244.25","T_PAMPA":"52.31","VSA_EState1":"794.9829217","VSA_EState10":"0.0","VSA_EState2":"152.0305327","VSA_EState3":"-12.78990795","VSA_EState4":"0.0","VSA_EState5":"-82.91399791","VSA_EState6":"-67.34232682","VSA_EState7":"-67.5107609","VSA_EState8":"-110.7897941","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1213,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6883,PEPTIDE6883,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6883","Ipc":"2.44e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.2705865","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2705865","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.038044944","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.849268003","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_1.4.1.3.1","PAMPA":"-5.38","PC1":"-3.095359102","PC2":"-5.366755229","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.38","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'Me_dL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 20.31, 29.1, 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20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6884","TPSA":"261.83","T_PAMPA":"69.17","VSA_EState1":"753.3765072","VSA_EState10":"0.0","VSA_EState2":"155.9167616","VSA_EState3":"-18.57490878","VSA_EState4":"0.0","VSA_EState5":"-80.63015043","VSA_EState6":"-65.45074071","VSA_EState7":"-66.19425294","VSA_EState8":"-95.27654931","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1215,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6885,PEPTIDE6885,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6885","Ipc":"2.6e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.18349972","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.18349972","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.023242945","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.750017365","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_1.4.2.2.1","PAMPA":"-5.26","PC1":"-2.98005527","PC2":"-5.465709161","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.26","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6886,PEPTIDE6886,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6886","Ipc":"2.44e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.2705865","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2705865","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.038044944","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.849268003","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_1.4.2.3.1","PAMPA":"-4.97","PC1":"-3.095359102","PC2":"-5.366755229","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.97","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'Me_dL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6886","TPSA":"253.04","T_PAMPA":"80.93","VSA_EState1":"773.775772","VSA_EState10":"0.0","VSA_EState2":"154.2006064","VSA_EState3":"-15.90689466","VSA_EState4":"0.0","VSA_EState5":"-81.7192848","VSA_EState6":"-66.39387488","VSA_EState7":"-66.80711192","VSA_EState8":"-102.7325454","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1217,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6887,PEPTIDE6887,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6887","Ipc":"9.55e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.53861165","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.53861165","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.052846943","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.064893003","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_1.4.3.3.1","PAMPA":"-5.11","PC1":"-3.30410131","PC2":"-5.234910766","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.736645252","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.890586161","BCUT2D_MRHI":"-1.8e-16","BCUT2D_MRLOW":"-1.136310711","BCUT2D_MWHI":"5.01e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.133490995","BertzCT":"5643.16084","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.75","FractionCSP3":"0.807692308","H2O_3DPSA":"190.0","HELM":"PEPTIDE6888{[ac-].P.T.[dL].L.[Me_dL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6888,PEPTIDE6888,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6888{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6888,PEPTIDE6888,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6888","Ipc":"9.55e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.53861165","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.53861165","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.052846943","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.064893003","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_1.4.4.4.1","PAMPA":"-5.64","PC1":"-3.30410131","PC2":"-5.234910766","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'L', 'Me_dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6888","TPSA":"244.25","T_PAMPA":"29.69","VSA_EState1":"794.9829217","VSA_EState10":"0.0","VSA_EState2":"152.0305327","VSA_EState3":"-12.78990795","VSA_EState4":"0.0","VSA_EState5":"-82.91399791","VSA_EState6":"-67.34232682","VSA_EState7":"-67.5107609","VSA_EState8":"-110.7897941","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1219,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6889,PEPTIDE6889,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"69","HeavyAtomMolWt":"890.591","ID":"6889","Ipc":"1.76e+54","Kappa1":"11.32537463","Kappa2":"26.61570111","Kappa3":"17.55974024","LabuteASA":"525.3553959","MDCK":"","MaxAbsEStateIndex":"16.90767778","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.90767778","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.002375598","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.576028715","MinPartialCharge":"-0.458375098","MolLogP":"1.5776","MolMR":"257.1619","MolWt":"974.255","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"7","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"7","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"390","Original_Name_in_Source_Literature":"L3_2.1.1.1.1","PAMPA":"-6.68","PC1":"-2.923990745","PC2":"-5.53282861","PEOE_VSA1":"51.70537589","PEOE_VSA10":"60.24105024","PEOE_VSA11":"9.882894548","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"110.3156762","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"166.7427796","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.96851293","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"12.99371937","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6893,PEPTIDE6893,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"69","HeavyAtomMolWt":"890.591","ID":"6893","Ipc":"1.76e+54","Kappa1":"11.32537463","Kappa2":"26.61570111","Kappa3":"17.55974024","LabuteASA":"525.3553959","MDCK":"","MaxAbsEStateIndex":"16.90767778","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.90767778","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.002375598","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.576028715","MinPartialCharge":"-0.458375098","MolLogP":"1.5776","MolMR":"257.1619","MolWt":"974.255","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"7","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"7","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"390","Original_Name_in_Source_Literature":"L3_2.1.2.2.1","PAMPA":"-6.51","PC1":"-2.923990745","PC2":"-5.53282861","PEOE_VSA1":"51.70537589","PEOE_VSA10":"60.24105024","PEOE_VSA11":"9.882894548","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"110.3156762","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"166.7427796","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.96851293","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"12.99371937","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6894,PEPTIDE6894,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6894","Ipc":"1.1299999999999999e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.94778194","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.94778194","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.611237325","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_2.1.2.4.1","PAMPA":"-5.63","PC1":"-2.950433242","PC2":"-5.456454501","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.63","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'L', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6894","TPSA":"261.83","T_PAMPA":"30.76","VSA_EState1":"752.7524835","VSA_EState10":"0.0","VSA_EState2":"156.1368028","VSA_EState3":"-18.80435032","VSA_EState4":"0.0","VSA_EState5":"-80.48836454","VSA_EState6":"-65.43883449","VSA_EState7":"-66.05739573","VSA_EState8":"-94.93367448","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1225,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6895,PEPTIDE6895,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6895","Ipc":"4.86e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.05166437","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.05166437","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.679184032","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_2.1.3.1.1","PAMPA":"-5.62","PC1":"-2.935374849","PC2":"-5.464847533","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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'P', 'T', 'dL', 'dL', 'L', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6896","TPSA":"253.04","T_PAMPA":"10.31","VSA_EState1":"773.7087828","VSA_EState10":"0.0","VSA_EState2":"154.1667291","VSA_EState3":"-15.88736361","VSA_EState4":"0.0","VSA_EState5":"-81.68307765","VSA_EState6":"-66.38728643","VSA_EState7":"-66.76104472","VSA_EState8":"-102.7400729","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1227,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6897,PEPTIDE6897,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6897","Ipc":"1.94e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.22194498","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.22194498","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.031979596","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.77843467","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_2.1.4.3.1","PAMPA":"-5.9","PC1":"-3.080401816","PC2":"-5.370444792","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.9","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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'P', 'T', 'dL', 'dL', 'L', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6898","TPSA":"253.04","T_PAMPA":"20.54","VSA_EState1":"773.7087828","VSA_EState10":"0.0","VSA_EState2":"154.1667291","VSA_EState3":"-15.88736361","VSA_EState4":"0.0","VSA_EState5":"-81.68307765","VSA_EState6":"-66.38728643","VSA_EState7":"-66.76104472","VSA_EState8":"-102.7400729","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1229,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6901,PEPTIDE6901,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6901","Ipc":"1.1299999999999999e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.94778194","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.94778194","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.611237325","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_2.2.1.3.1","PAMPA":"-5.95","PC1":"-2.950433242","PC2":"-5.456454501","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.95","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6902,PEPTIDE6902,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6902","Ipc":"1.1299999999999999e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.94778194","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.94778194","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.611237325","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_2.2.1.4.1","PAMPA":"-6.22","PC1":"-2.950433242","PC2":"-5.456454501","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'dL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6902","TPSA":"261.83","T_PAMPA":"8.98","VSA_EState1":"752.7524835","VSA_EState10":"0.0","VSA_EState2":"156.1368028","VSA_EState3":"-18.80435032","VSA_EState4":"0.0","VSA_EState5":"-80.48836454","VSA_EState6":"-65.43883449","VSA_EState7":"-66.05739573","VSA_EState8":"-94.93367448","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1233,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6903,PEPTIDE6903,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"69","HeavyAtomMolWt":"890.591","ID":"6903","Ipc":"1.76e+54","Kappa1":"11.32537463","Kappa2":"26.61570111","Kappa3":"17.55974024","LabuteASA":"525.3553959","MDCK":"","MaxAbsEStateIndex":"16.90767778","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.90767778","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.002375598","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.576028715","MinPartialCharge":"-0.458375098","MolLogP":"1.5776","MolMR":"257.1619","MolWt":"974.255","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"7","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"7","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"390","Original_Name_in_Source_Literature":"L3_2.2.2.1.1","PAMPA":"-5.54","PC1":"-2.923990745","PC2":"-5.53282861","PEOE_VSA1":"51.70537589","PEOE_VSA10":"60.24105024","PEOE_VSA11":"9.882894548","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"110.3156762","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"166.7427796","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.96851293","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"12.99371937","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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'P', 'T', 'dL', 'dL', 'dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"37.16869347","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"142.1685119","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"250.6085719","SlogP_VSA6":"0.0","SlogP_VSA7":"9.882894548","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6904","TPSA":"270.62","T_PAMPA":"15.5","VSA_EState1":"732.4856261","VSA_EState10":"0.0","VSA_EState2":"157.7479233","VSA_EState3":"-21.36732971","VSA_EState4":"0.0","VSA_EState5":"-79.39923017","VSA_EState6":"-64.49570032","VSA_EState7":"-65.44453675","VSA_EState8":"-87.61008579","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"7","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.138091203"},"row_index":1235,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6905,PEPTIDE6905,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6905","Ipc":"1.1299999999999999e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.94778194","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.94778194","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.611237325","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_2.2.2.3.1","PAMPA":"-5.17","PC1":"-2.950433242","PC2":"-5.456454501","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6905","TPSA":"261.83","T_PAMPA":"65.39","VSA_EState1":"752.7524835","VSA_EState10":"0.0","VSA_EState2":"156.1368028","VSA_EState3":"-18.80435032","VSA_EState4":"0.0","VSA_EState5":"-80.48836454","VSA_EState6":"-65.43883449","VSA_EState7":"-66.05739573","VSA_EState8":"-94.93367448","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1236,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6906,PEPTIDE6906,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6906","Ipc":"1.1299999999999999e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.94778194","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.94778194","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.611237325","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_2.2.2.4.1","PAMPA":"-5.07","PC1":"-2.950433242","PC2":"-5.456454501","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.07","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6906","TPSA":"261.83","T_PAMPA":"73.21","VSA_EState1":"752.7524835","VSA_EState10":"0.0","VSA_EState2":"156.1368028","VSA_EState3":"-18.80435032","VSA_EState4":"0.0","VSA_EState5":"-80.48836454","VSA_EState6":"-65.43883449","VSA_EState7":"-66.05739573","VSA_EState8":"-94.93367448","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1237,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6907,PEPTIDE6907,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6907","Ipc":"4.86e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.05166437","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.05166437","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.679184032","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_2.2.3.2.1","PAMPA":"-6.16","PC1":"-2.935374849","PC2":"-5.464847533","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.16","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'dL', 'meL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6908,PEPTIDE6908,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6908","Ipc":"1.94e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.22194498","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.22194498","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.031979596","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.77843467","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_2.2.3.3.1","PAMPA":"-5.91","PC1":"-3.080401816","PC2":"-5.370444792","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.91","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6908","TPSA":"253.04","T_PAMPA":"17.53","VSA_EState1":"773.7087828","VSA_EState10":"0.0","VSA_EState2":"154.1667291","VSA_EState3":"-15.88736361","VSA_EState4":"0.0","VSA_EState5":"-81.68307765","VSA_EState6":"-66.38728643","VSA_EState7":"-66.76104472","VSA_EState8":"-102.7400729","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1239,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6909,PEPTIDE6909,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6909","Ipc":"4.86e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.05166437","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.05166437","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017177597","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.679184032","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_2.2.4.2.1","PAMPA":"-5.75","PC1":"-2.935374849","PC2":"-5.464847533","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.75","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'dL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 29.1, 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6910,PEPTIDE6910,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6910","Ipc":"1.94e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.22194498","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.22194498","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.031979596","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.77843467","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_2.2.4.3.1","PAMPA":"-5.67","PC1":"-3.080401816","PC2":"-5.370444792","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6910","TPSA":"253.04","T_PAMPA":"28.04","VSA_EState1":"773.7087828","VSA_EState10":"0.0","VSA_EState2":"154.1667291","VSA_EState3":"-15.88736361","VSA_EState4":"0.0","VSA_EState5":"-81.68307765","VSA_EState6":"-66.38728643","VSA_EState7":"-66.76104472","VSA_EState8":"-102.7400729","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1241,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6911,PEPTIDE6911,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6911","Ipc":"1.94e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.22194498","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.22194498","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.031979596","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.77843467","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_2.2.4.4.1","PAMPA":"-5.84","PC1":"-3.080401816","PC2":"-5.370444792","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.84","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6911","TPSA":"253.04","T_PAMPA":"20.23","VSA_EState1":"773.7087828","VSA_EState10":"0.0","VSA_EState2":"154.1667291","VSA_EState3":"-15.88736361","VSA_EState4":"0.0","VSA_EState5":"-81.68307765","VSA_EState6":"-66.38728643","VSA_EState7":"-66.76104472","VSA_EState8":"-102.7400729","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1242,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.72654216","BCUT2D_LOGPHI":"-2.98e-16","BCUT2D_LOGPLOW":"-2.892567672","BCUT2D_MRHI":"-2.31e-16","BCUT2D_MRLOW":"-1.136118805","BCUT2D_MWHI":"3.34e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.990342983","BertzCT":"5419.642436","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.7","FpDensityMorgan2":"1.228571429","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"194.0","HELM":"PEPTIDE6912{[ac-].P.T.[dL].[dL].[meL].L.[dA].L.[dP]}$PEPTIDE6912,PEPTIDE6912,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6912{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6912,PEPTIDE6912,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6912","Ipc":"2.6e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.18349972","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.18349972","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.023242945","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.750017365","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_2.3.1.2.1","PAMPA":"-5.41","PC1":"-2.98005527","PC2":"-5.465709161","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'meL', 'L', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6912","TPSA":"261.83","T_PAMPA":"45.65","VSA_EState1":"753.3765072","VSA_EState10":"0.0","VSA_EState2":"155.9167616","VSA_EState3":"-18.57490878","VSA_EState4":"0.0","VSA_EState5":"-80.63015043","VSA_EState6":"-65.45074071","VSA_EState7":"-66.19425294","VSA_EState8":"-95.27654931","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1243,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6913,PEPTIDE6913,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6913","Ipc":"2.44e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.2705865","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2705865","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.038044944","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.849268003","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_2.3.1.3.1","PAMPA":"-5.19","PC1":"-3.095359102","PC2":"-5.366755229","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'meL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6913","TPSA":"253.04","T_PAMPA":"63.02","VSA_EState1":"773.775772","VSA_EState10":"0.0","VSA_EState2":"154.2006064","VSA_EState3":"-15.90689466","VSA_EState4":"0.0","VSA_EState5":"-81.7192848","VSA_EState6":"-66.39387488","VSA_EState7":"-66.80711192","VSA_EState8":"-102.7325454","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1244,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.96e-16","BCUT2D_CHGLO":"-2.727981538","BCUT2D_LOGPHI":"-2.49e-16","BCUT2D_LOGPLOW":"-2.891881536","BCUT2D_MRHI":"-2.17e-16","BCUT2D_MRLOW":"-1.136123204","BCUT2D_MWHI":"2.84e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.058171319","BertzCT":"5531.252351","CHCl3_3DPSA":"202.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.690140845","FpDensityMorgan2":"1.211267606","FpDensityMorgan3":"1.774647887","FractionCSP3":"0.803921569","H2O_3DPSA":"200.0","HELM":"PEPTIDE6914{[ac-].P.T.[dL].[dL].[meL].L.[Me_dA].L.[dP]}$PEPTIDE6914,PEPTIDE6914,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6914{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6914,PEPTIDE6914,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6914","Ipc":"2.44e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.2705865","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2705865","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.038044944","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.849268003","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_2.3.1.4.1","PAMPA":"-5.65","PC1":"-3.095359102","PC2":"-5.366755229","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.65","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'meL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6914","TPSA":"253.04","T_PAMPA":"29.66","VSA_EState1":"773.775772","VSA_EState10":"0.0","VSA_EState2":"154.2006064","VSA_EState3":"-15.90689466","VSA_EState4":"0.0","VSA_EState5":"-81.7192848","VSA_EState6":"-66.39387488","VSA_EState7":"-66.80711192","VSA_EState8":"-102.7325454","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1245,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.736645252","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.890586161","BCUT2D_MRHI":"-1.8e-16","BCUT2D_MRLOW":"-1.136310711","BCUT2D_MWHI":"5.01e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.133490995","BertzCT":"5643.16084","CHCl3_3DPSA":"183.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.75","FractionCSP3":"0.807692308","H2O_3DPSA":"184.0","HELM":"PEPTIDE6915{[ac-].P.T.[dL].[dL].[meL].[meL].[meA].L.[dP]}$PEPTIDE6915,PEPTIDE6915,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6915{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6915,PEPTIDE6915,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6915","Ipc":"9.55e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.53861165","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.53861165","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.052846943","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.064893003","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_2.3.3.3.1","PAMPA":"-5.62","PC1":"-3.30410131","PC2":"-5.234910766","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'meL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.736645252","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.890586161","BCUT2D_MRHI":"-1.8e-16","BCUT2D_MRLOW":"-1.136310711","BCUT2D_MWHI":"5.01e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.133490995","BertzCT":"5643.16084","CHCl3_3DPSA":"191.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.75","FractionCSP3":"0.807692308","H2O_3DPSA":"189.0","HELM":"PEPTIDE6916{[ac-].P.T.[dL].[dL].[meL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6916,PEPTIDE6916,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6916{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6916,PEPTIDE6916,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6916","Ipc":"9.55e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.53861165","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.53861165","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.052846943","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.064893003","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_2.3.4.4.1","PAMPA":"-5.61","PC1":"-3.30410131","PC2":"-5.234910766","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.61","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6916","TPSA":"244.25","T_PAMPA":"31.97","VSA_EState1":"794.9829217","VSA_EState10":"0.0","VSA_EState2":"152.0305327","VSA_EState3":"-12.78990795","VSA_EState4":"0.0","VSA_EState5":"-82.91399791","VSA_EState6":"-67.34232682","VSA_EState7":"-67.5107609","VSA_EState8":"-110.7897941","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1247,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6917,PEPTIDE6917,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6917","Ipc":"2.6e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.18349972","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.18349972","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.023242945","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.750017365","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_2.4.1.1.1","PAMPA":"-5.57","PC1":"-2.98005527","PC2":"-5.465709161","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.57","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6918,PEPTIDE6918,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6918","Ipc":"2.44e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.2705865","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2705865","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.038044944","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.849268003","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_2.4.1.3.1","PAMPA":"-5.42","PC1":"-3.095359102","PC2":"-5.366755229","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.42","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'Me_dL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6918","TPSA":"253.04","T_PAMPA":"44.49","VSA_EState1":"773.775772","VSA_EState10":"0.0","VSA_EState2":"154.2006064","VSA_EState3":"-15.90689466","VSA_EState4":"0.0","VSA_EState5":"-81.7192848","VSA_EState6":"-66.39387488","VSA_EState7":"-66.80711192","VSA_EState8":"-102.7325454","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1249,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6919,PEPTIDE6919,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6919","Ipc":"2.44e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.2705865","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2705865","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.038044944","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.849268003","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_2.4.1.4.1","PAMPA":"-5.71","PC1":"-3.095359102","PC2":"-5.366755229","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.71","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6920,PEPTIDE6920,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6920","Ipc":"2.6e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.18349972","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.18349972","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.023242945","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.750017365","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_2.4.2.2.1","PAMPA":"-6.21","PC1":"-2.98005527","PC2":"-5.465709161","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'Me_dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6920","TPSA":"261.83","T_PAMPA":"9.11","VSA_EState1":"753.3765072","VSA_EState10":"0.0","VSA_EState2":"155.9167616","VSA_EState3":"-18.57490878","VSA_EState4":"0.0","VSA_EState5":"-80.63015043","VSA_EState6":"-65.45074071","VSA_EState7":"-66.19425294","VSA_EState8":"-95.27654931","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1251,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6921,PEPTIDE6921,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6921","Ipc":"2.44e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.2705865","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2705865","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.038044944","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.849268003","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_2.4.2.4.1","PAMPA":"-5.49","PC1":"-3.095359102","PC2":"-5.366755229","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6921","TPSA":"253.04","T_PAMPA":"39.37","VSA_EState1":"773.775772","VSA_EState10":"0.0","VSA_EState2":"154.2006064","VSA_EState3":"-15.90689466","VSA_EState4":"0.0","VSA_EState5":"-81.7192848","VSA_EState6":"-66.39387488","VSA_EState7":"-66.80711192","VSA_EState8":"-102.7325454","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1252,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6922,PEPTIDE6922,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6922","Ipc":"9.55e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.53861165","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.53861165","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.052846943","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.064893003","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_2.4.3.3.1","PAMPA":"-5.74","PC1":"-3.30410131","PC2":"-5.234910766","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.74","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6922","TPSA":"244.25","T_PAMPA":"24.49","VSA_EState1":"794.9829217","VSA_EState10":"0.0","VSA_EState2":"152.0305327","VSA_EState3":"-12.78990795","VSA_EState4":"0.0","VSA_EState5":"-82.91399791","VSA_EState6":"-67.34232682","VSA_EState7":"-67.5107609","VSA_EState8":"-110.7897941","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1253,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6923,PEPTIDE6923,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6923","Ipc":"9.55e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.53861165","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.53861165","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.052846943","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.064893003","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_2.4.3.4.1","PAMPA":"-5.11","PC1":"-3.30410131","PC2":"-5.234910766","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'Me_dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6923","TPSA":"244.25","T_PAMPA":"70.22","VSA_EState1":"794.9829217","VSA_EState10":"0.0","VSA_EState2":"152.0305327","VSA_EState3":"-12.78990795","VSA_EState4":"0.0","VSA_EState5":"-82.91399791","VSA_EState6":"-67.34232682","VSA_EState7":"-67.5107609","VSA_EState8":"-110.7897941","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1254,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6924,PEPTIDE6924,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6924","Ipc":"8.89e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.36833103","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.36833103","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.038044944","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.965642365","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_2.4.4.1.1","PAMPA":"-5.93","PC1":"-3.150275563","PC2":"-5.35376181","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'Me_dL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6924","TPSA":"253.04","T_PAMPA":"16.8","VSA_EState1":"774.3328066","VSA_EState10":"0.0","VSA_EState2":"153.946688","VSA_EState3":"-15.65792207","VSA_EState4":"0.0","VSA_EState5":"-81.82486354","VSA_EState6":"-66.39919265","VSA_EState7":"-66.89790192","VSA_EState8":"-103.0829477","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1255,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6925,PEPTIDE6925,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6925","Ipc":"9.55e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.53861165","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.53861165","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.052846943","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.064893003","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_2.4.4.4.1","PAMPA":"-4.64","PC1":"-3.30410131","PC2":"-5.234910766","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'dL', 'Me_dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6925","TPSA":"244.25","T_PAMPA":"97.09","VSA_EState1":"794.9829217","VSA_EState10":"0.0","VSA_EState2":"152.0305327","VSA_EState3":"-12.78990795","VSA_EState4":"0.0","VSA_EState5":"-82.91399791","VSA_EState6":"-67.34232682","VSA_EState7":"-67.5107609","VSA_EState8":"-110.7897941","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1256,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.74e-16","BCUT2D_CHGLO":"-2.725762732","BCUT2D_LOGPHI":"-2.78e-16","BCUT2D_LOGPLOW":"-2.890877915","BCUT2D_MRHI":"-2.11e-16","BCUT2D_MRLOW":"-1.136099382","BCUT2D_MWHI":"5.7e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.994600238","BertzCT":"5419.642436","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.7","FpDensityMorgan2":"1.228571429","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"183.0","HELM":"PEPTIDE6926{[ac-].P.T.[dL].[meL].L.L.A.L.[dP]}$PEPTIDE6926,PEPTIDE6926,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6926{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6926,PEPTIDE6926,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6926","Ipc":"1.92e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.28230277","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.28230277","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.033883862","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.819535323","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_3.1.1.1.1","PAMPA":"-6.11","PC1":"-3.015562404","PC2":"-5.462801318","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'L', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6926","TPSA":"261.83","T_PAMPA":"11.41","VSA_EState1":"753.4520911","VSA_EState10":"0.0","VSA_EState2":"155.9034864","VSA_EState3":"-18.53073031","VSA_EState4":"0.0","VSA_EState5":"-80.62724033","VSA_EState6":"-65.46266536","VSA_EState7":"-66.24835601","VSA_EState8":"-95.31991886","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1257,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.98e-16","BCUT2D_CHGLO":"-2.726586189","BCUT2D_LOGPHI":"-2.76e-16","BCUT2D_LOGPLOW":"-2.889400901","BCUT2D_MRHI":"-1.93e-16","BCUT2D_MRLOW":"-1.136101296","BCUT2D_MWHI":"5.45e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.061184296","BertzCT":"5531.252351","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.690140845","FpDensityMorgan2":"1.211267606","FpDensityMorgan3":"1.774647887","FractionCSP3":"0.803921569","H2O_3DPSA":"187.0","HELM":"PEPTIDE6927{[ac-].P.T.[dL].[meL].L.L.[meA].L.[dP]}$PEPTIDE6927,PEPTIDE6927,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6927{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6927,PEPTIDE6927,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6927","Ipc":"7.65e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.33510437","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.33510437","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.048685861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.875010529","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_3.1.1.3.1","PAMPA":"-5.8","PC1":"-3.099203027","PC2":"-5.359819327","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.8","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'L', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6927","TPSA":"253.04","T_PAMPA":"21.72","VSA_EState1":"773.8000012","VSA_EState10":"0.0","VSA_EState2":"154.2293494","VSA_EState3":"-15.90473439","VSA_EState4":"0.0","VSA_EState5":"-81.7163747","VSA_EState6":"-66.40579953","VSA_EState7":"-66.861215","VSA_EState8":"-102.7245603","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1258,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6928,PEPTIDE6928,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6928","Ipc":"7.65e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.33510437","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.33510437","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.048685861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.875010529","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_3.1.1.4.1","PAMPA":"-5.73","PC1":"-3.099203027","PC2":"-5.359819327","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.73","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'L', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6928","TPSA":"253.04","T_PAMPA":"25.08","VSA_EState1":"773.8000012","VSA_EState10":"0.0","VSA_EState2":"154.2293494","VSA_EState3":"-15.90473439","VSA_EState4":"0.0","VSA_EState5":"-81.7163747","VSA_EState6":"-66.40579953","VSA_EState7":"-66.861215","VSA_EState8":"-102.7245603","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1259,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6929,PEPTIDE6929,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6929","Ipc":"7.65e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.33510437","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.33510437","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.048685861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.875010529","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_3.1.2.3.1","PAMPA":"-5.51","PC1":"-3.099203027","PC2":"-5.359819327","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'L', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6929","TPSA":"253.04","T_PAMPA":"38.45","VSA_EState1":"773.8000012","VSA_EState10":"0.0","VSA_EState2":"154.2293494","VSA_EState3":"-15.90473439","VSA_EState4":"0.0","VSA_EState5":"-81.7163747","VSA_EState6":"-66.40579953","VSA_EState7":"-66.861215","VSA_EState8":"-102.7245603","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1260,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.98e-16","BCUT2D_CHGLO":"-2.732637526","BCUT2D_LOGPHI":"-3.24e-16","BCUT2D_LOGPLOW":"-2.887094072","BCUT2D_MRHI":"-1.8e-16","BCUT2D_MRLOW":"-1.136203323","BCUT2D_MWHI":"3.99e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.135300358","BertzCT":"5643.16084","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.736111111","FractionCSP3":"0.807692308","H2O_3DPSA":"157.0","HELM":"PEPTIDE6930{[ac-].P.T.[dL].[meL].L.[meL].[meA].L.[dP]}$PEPTIDE6930,PEPTIDE6930,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6930{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6930,PEPTIDE6930,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6930","Ipc":"1.38e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.42219115","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.42219115","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.063487861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.974261167","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_3.1.3.3.1","PAMPA":"-5.32","PC1":"-3.210097353","PC2":"-5.225551332","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'L', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6930","TPSA":"244.25","T_PAMPA":"52.49","VSA_EState1":"794.888708","VSA_EState10":"0.0","VSA_EState2":"152.154241","VSA_EState3":"-12.88271296","VSA_EState4":"0.0","VSA_EState5":"-82.91108782","VSA_EState6":"-67.35425147","VSA_EState7":"-67.56486398","VSA_EState8":"-110.6633661","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1261,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6931,PEPTIDE6931,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6931","Ipc":"2.8700000000000002e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.36938955","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.36938955","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.048685861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.918785961","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_3.1.4.1.1","PAMPA":"-5.09","PC1":"-3.158733348","PC2":"-5.320494435","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'L', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6931","TPSA":"253.04","T_PAMPA":"72.1","VSA_EState1":"774.2899475","VSA_EState10":"0.0","VSA_EState2":"154.0283781","VSA_EState3":"-15.70870888","VSA_EState4":"0.0","VSA_EState5":"-81.82195345","VSA_EState6":"-66.4111173","VSA_EState7":"-66.95200499","VSA_EState8":"-103.0078743","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1262,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.01e-16","BCUT2D_CHGLO":"-2.730657914","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.887600492","BCUT2D_MRHI":"-1.92e-16","BCUT2D_MRLOW":"-1.136198278","BCUT2D_MWHI":"4.22e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.06721782","BertzCT":"5531.252351","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"42.01043581","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.24551337","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.690140845","FpDensityMorgan2":"1.183098592","FpDensityMorgan3":"1.690140845","FractionCSP3":"0.803921569","H2O_3DPSA":"160.0","HELM":"PEPTIDE6932{[ac-].P.T.[dL].[meL].L.[Me_dL].[dA].L.[dP]}$PEPTIDE6932,PEPTIDE6932,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6932{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6932,PEPTIDE6932,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6932","Ipc":"2.8700000000000002e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.36938955","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.36938955","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.048685861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.918785961","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_3.1.4.2.1","PAMPA":"-5.25","PC1":"-3.158733348","PC2":"-5.320494435","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'L', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6932","TPSA":"253.04","T_PAMPA":"58.52","VSA_EState1":"774.2899475","VSA_EState10":"0.0","VSA_EState2":"154.0283781","VSA_EState3":"-15.70870888","VSA_EState4":"0.0","VSA_EState5":"-81.82195345","VSA_EState6":"-66.4111173","VSA_EState7":"-66.95200499","VSA_EState8":"-103.0078743","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1263,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6933,PEPTIDE6933,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6933","Ipc":"1.38e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.42219115","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.42219115","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.063487861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.974261167","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_3.2.3.3.1","PAMPA":"-5.84","PC1":"-3.210097353","PC2":"-5.225551332","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.84","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6933","TPSA":"244.25","T_PAMPA":"20.07","VSA_EState1":"794.888708","VSA_EState10":"0.0","VSA_EState2":"152.154241","VSA_EState3":"-12.88271296","VSA_EState4":"0.0","VSA_EState5":"-82.91108782","VSA_EState6":"-67.35425147","VSA_EState7":"-67.56486398","VSA_EState8":"-110.6633661","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1264,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.98e-16","BCUT2D_CHGLO":"-2.732637526","BCUT2D_LOGPHI":"-3.24e-16","BCUT2D_LOGPLOW":"-2.887094072","BCUT2D_MRHI":"-1.8e-16","BCUT2D_MRLOW":"-1.136203323","BCUT2D_MWHI":"3.99e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.135300358","BertzCT":"5643.16084","CHCl3_3DPSA":"169.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.736111111","FractionCSP3":"0.807692308","H2O_3DPSA":"168.0","HELM":"PEPTIDE6934{[ac-].P.T.[dL].[meL].[dL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6934,PEPTIDE6934,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6934{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6934,PEPTIDE6934,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6934","Ipc":"1.38e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.42219115","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.42219115","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.063487861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.974261167","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_3.2.4.4.1","PAMPA":"-5.22","PC1":"-3.210097353","PC2":"-5.225551332","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6934","TPSA":"244.25","T_PAMPA":"61.13","VSA_EState1":"794.888708","VSA_EState10":"0.0","VSA_EState2":"152.154241","VSA_EState3":"-12.88271296","VSA_EState4":"0.0","VSA_EState5":"-82.91108782","VSA_EState6":"-67.35425147","VSA_EState7":"-67.56486398","VSA_EState8":"-110.6633661","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1265,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6935,PEPTIDE6935,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6935","Ipc":"8.9e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.58725317","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.58725317","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.090635529","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_3.3.1.3.1","PAMPA":"-4.96","PC1":"-3.286750489","PC2":"-5.218776808","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'meL', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6935","TPSA":"244.25","T_PAMPA":"81.6","VSA_EState1":"795.0741401","VSA_EState10":"0.0","VSA_EState2":"152.093153","VSA_EState3":"-12.80727873","VSA_EState4":"0.0","VSA_EState5":"-82.94729496","VSA_EState6":"-67.36083992","VSA_EState7":"-67.61093119","VSA_EState8":"-110.7742816","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1266,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6936,PEPTIDE6936,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6936","Ipc":"8.9e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.58725317","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.58725317","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.090635529","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_3.3.1.4.1","PAMPA":"-5.57","PC1":"-3.286750489","PC2":"-5.218776808","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.57","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'meL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6936","TPSA":"244.25","T_PAMPA":"34.22","VSA_EState1":"795.0741401","VSA_EState10":"0.0","VSA_EState2":"152.093153","VSA_EState3":"-12.80727873","VSA_EState4":"0.0","VSA_EState5":"-82.94729496","VSA_EState6":"-67.36083992","VSA_EState7":"-67.61093119","VSA_EState8":"-110.7742816","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1267,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6937,PEPTIDE6937,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6937","Ipc":"2.32e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.50016639","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.50016639","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.054751209","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.035160323","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_3.3.2.2.1","PAMPA":"-4.96","PC1":"-3.178278274","PC2":"-5.326217083","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'meL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6937","TPSA":"253.04","T_PAMPA":"81.78","VSA_EState1":"774.5938225","VSA_EState10":"0.0","VSA_EState2":"153.8723248","VSA_EState3":"-15.53830938","VSA_EState4":"0.0","VSA_EState5":"-81.85816059","VSA_EState6":"-66.41770575","VSA_EState7":"-66.9980722","VSA_EState8":"-103.2372327","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1268,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.740548549","BCUT2D_LOGPHI":"-2.97e-16","BCUT2D_LOGPLOW":"-2.884242436","BCUT2D_MRHI":"-1.86e-16","BCUT2D_MRLOW":"-1.136481945","BCUT2D_MWHI":"3.35e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.148291516","BertzCT":"5643.16084","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.736111111","FractionCSP3":"0.807692308","H2O_3DPSA":"165.0","HELM":"PEPTIDE6938{[ac-].P.T.[dL].[meL].[meL].[meL].A.L.[dP]}$PEPTIDE6938,PEPTIDE6938,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6938{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6938,PEPTIDE6938,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6938","Ipc":"7.43e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.670447","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.670447","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.134410961","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_3.3.3.1.1","PAMPA":"-5.11","PC1":"-3.335771345","PC2":"-5.206203212","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'meL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6938","TPSA":"244.25","T_PAMPA":"70.51","VSA_EState1":"795.6825293","VSA_EState10":"0.0","VSA_EState2":"151.7972164","VSA_EState3":"-12.51628794","VSA_EState4":"0.0","VSA_EState5":"-83.05287371","VSA_EState6":"-67.36615769","VSA_EState7":"-67.70172118","VSA_EState8":"-111.1760385","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1269,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.740548549","BCUT2D_LOGPHI":"-2.97e-16","BCUT2D_LOGPLOW":"-2.884242436","BCUT2D_MRHI":"-1.86e-16","BCUT2D_MRLOW":"-1.136481945","BCUT2D_MWHI":"3.35e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.148291516","BertzCT":"5643.16084","CHCl3_3DPSA":"143.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.736111111","FractionCSP3":"0.807692308","H2O_3DPSA":"147.0","HELM":"PEPTIDE6939{[ac-].P.T.[dL].[meL].[meL].[meL].[dA].L.[dP]}$PEPTIDE6939,PEPTIDE6939,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6939{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6939,PEPTIDE6939,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6939","Ipc":"7.43e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.670447","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.670447","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.134410961","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_3.3.3.2.1","PAMPA":"-5.12","PC1":"-3.335771345","PC2":"-5.206203212","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'meL', 'meL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6939","TPSA":"244.25","T_PAMPA":"69.12","VSA_EState1":"795.6825293","VSA_EState10":"0.0","VSA_EState2":"151.7972164","VSA_EState3":"-12.51628794","VSA_EState4":"0.0","VSA_EState5":"-83.05287371","VSA_EState6":"-67.36615769","VSA_EState7":"-67.70172118","VSA_EState8":"-111.1760385","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1270,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.742087944","BCUT2D_LOGPHI":"-2.81e-16","BCUT2D_LOGPLOW":"-2.884044426","BCUT2D_MRHI":"-1.52e-16","BCUT2D_MRLOW":"-1.136487158","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.216577341","BertzCT":"5755.362918","CHCl3_3DPSA":"173.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.150684932","FpDensityMorgan3":"1.643835616","FractionCSP3":"0.811320755","H2O_3DPSA":"170.0","HELM":"PEPTIDE6940{[ac-].P.T.[dL].[meL].[meL].[meL].[Me_dA].L.[dP]}$PEPTIDE6940,PEPTIDE6940,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6940{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6940,PEPTIDE6940,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6940","Ipc":"2.14e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.75753378","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.75753378","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.084355208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.190318173","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L3_3.3.3.4.1","PAMPA":"-5.01","PC1":"-3.446561275","PC2":"-5.09738061","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'meL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6940","TPSA":"235.46","T_PAMPA":"78.27","VSA_EState1":"816.4136972","VSA_EState10":"0.0","VSA_EState2":"149.8180446","VSA_EState3":"-9.585257301","VSA_EState4":"0.0","VSA_EState5":"-84.14200808","VSA_EState6":"-68.30929186","VSA_EState7":"-68.31458017","VSA_EState8":"-118.9639377","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1271,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6941,PEPTIDE6941,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6941","Ipc":"7.43e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.670447","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.670447","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.134410961","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_3.3.4.2.1","PAMPA":"-5.06","PC1":"-3.335771345","PC2":"-5.206203212","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'meL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6941","TPSA":"244.25","T_PAMPA":"73.96","VSA_EState1":"795.6825293","VSA_EState10":"0.0","VSA_EState2":"151.7972164","VSA_EState3":"-12.51628794","VSA_EState4":"0.0","VSA_EState5":"-83.05287371","VSA_EState6":"-67.36615769","VSA_EState7":"-67.70172118","VSA_EState8":"-111.1760385","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1272,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.742087944","BCUT2D_LOGPHI":"-2.81e-16","BCUT2D_LOGPLOW":"-2.884044426","BCUT2D_MRHI":"-1.52e-16","BCUT2D_MRLOW":"-1.136487158","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.216577341","BertzCT":"5755.362918","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.150684932","FpDensityMorgan3":"1.643835616","FractionCSP3":"0.811320755","H2O_3DPSA":"144.0","HELM":"PEPTIDE6942{[ac-].P.T.[dL].[meL].[meL].[Me_dL].[meA].L.[dP]}$PEPTIDE6942,PEPTIDE6942,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6942{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6942,PEPTIDE6942,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6942","Ipc":"2.14e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.75753378","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.75753378","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.084355208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.190318173","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L3_3.3.4.3.1","PAMPA":"-5.12","PC1":"-3.446561275","PC2":"-5.09738061","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'meL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6942","TPSA":"235.46","T_PAMPA":"69.14","VSA_EState1":"816.4136972","VSA_EState10":"0.0","VSA_EState2":"149.8180446","VSA_EState3":"-9.585257301","VSA_EState4":"0.0","VSA_EState5":"-84.14200808","VSA_EState6":"-68.30929186","VSA_EState7":"-68.31458017","VSA_EState8":"-118.9639377","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1273,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.742087944","BCUT2D_LOGPHI":"-2.81e-16","BCUT2D_LOGPLOW":"-2.884044426","BCUT2D_MRHI":"-1.52e-16","BCUT2D_MRLOW":"-1.136487158","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.216577341","BertzCT":"5755.362918","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.150684932","FpDensityMorgan3":"1.643835616","FractionCSP3":"0.811320755","H2O_3DPSA":"152.0","HELM":"PEPTIDE6943{[ac-].P.T.[dL].[meL].[meL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6943,PEPTIDE6943,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6943{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6943,PEPTIDE6943,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6943","Ipc":"2.14e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.75753378","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.75753378","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.084355208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.190318173","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L3_3.3.4.4.1","PAMPA":"-5.09","PC1":"-3.446561275","PC2":"-5.09738061","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6943","TPSA":"235.46","T_PAMPA":"71.44","VSA_EState1":"816.4136972","VSA_EState10":"0.0","VSA_EState2":"149.8180446","VSA_EState3":"-9.585257301","VSA_EState4":"0.0","VSA_EState5":"-84.14200808","VSA_EState6":"-68.30929186","VSA_EState7":"-68.31458017","VSA_EState8":"-118.9639377","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1274,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.81e-16","BCUT2D_CHGLO":"-2.735257557","BCUT2D_LOGPHI":"-3.16e-16","BCUT2D_LOGPLOW":"-2.886011701","BCUT2D_MRHI":"-1.59e-16","BCUT2D_MRLOW":"-1.136362749","BCUT2D_MWHI":"5.41e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.074418466","BertzCT":"5531.252351","CHCl3_3DPSA":"181.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"42.01043581","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.24551337","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.690140845","FpDensityMorgan2":"1.23943662","FpDensityMorgan3":"1.830985915","FractionCSP3":"0.803921569","H2O_3DPSA":"180.0","HELM":"PEPTIDE6944{[ac-].P.T.[dL].[meL].[Me_dL].[dL].[dA].L.[dP]}$PEPTIDE6944,PEPTIDE6944,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6944{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6944,PEPTIDE6944,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6944","Ipc":"2.32e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.50016639","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.50016639","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.054751209","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.035160323","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_3.4.2.2.1","PAMPA":"-5.25","PC1":"-3.178278274","PC2":"-5.326217083","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'Me_dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6944","TPSA":"253.04","T_PAMPA":"58.03","VSA_EState1":"774.5938225","VSA_EState10":"0.0","VSA_EState2":"153.8723248","VSA_EState3":"-15.53830938","VSA_EState4":"0.0","VSA_EState5":"-81.85816059","VSA_EState6":"-66.41770575","VSA_EState7":"-66.9980722","VSA_EState8":"-103.2372327","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1275,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6945,PEPTIDE6945,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6945","Ipc":"8.9e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.58725317","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.58725317","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.090635529","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_3.4.2.4.1","PAMPA":"-4.92","PC1":"-3.286750489","PC2":"-5.218776808","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6945","TPSA":"244.25","T_PAMPA":"84.39","VSA_EState1":"795.0741401","VSA_EState10":"0.0","VSA_EState2":"152.093153","VSA_EState3":"-12.80727873","VSA_EState4":"0.0","VSA_EState5":"-82.94729496","VSA_EState6":"-67.36083992","VSA_EState7":"-67.61093119","VSA_EState8":"-110.7742816","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1276,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.742087944","BCUT2D_LOGPHI":"-2.81e-16","BCUT2D_LOGPLOW":"-2.884044426","BCUT2D_MRHI":"-1.52e-16","BCUT2D_MRLOW":"-1.136487158","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.216577341","BertzCT":"5755.362918","CHCl3_3DPSA":"133.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.150684932","FpDensityMorgan3":"1.643835616","FractionCSP3":"0.811320755","H2O_3DPSA":"139.0","HELM":"PEPTIDE6946{[ac-].P.T.[dL].[meL].[Me_dL].[meL].[meA].L.[dP]}$PEPTIDE6946,PEPTIDE6946,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6946{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6946,PEPTIDE6946,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6946","Ipc":"2.14e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.75753378","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.75753378","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.084355208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.190318173","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L3_3.4.3.3.1","PAMPA":"-5.12","PC1":"-3.446561275","PC2":"-5.09738061","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6946","TPSA":"235.46","T_PAMPA":"69.58","VSA_EState1":"816.4136972","VSA_EState10":"0.0","VSA_EState2":"149.8180446","VSA_EState3":"-9.585257301","VSA_EState4":"0.0","VSA_EState5":"-84.14200808","VSA_EState6":"-68.30929186","VSA_EState7":"-68.31458017","VSA_EState8":"-118.9639377","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1277,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.742087944","BCUT2D_LOGPHI":"-2.81e-16","BCUT2D_LOGPLOW":"-2.884044426","BCUT2D_MRHI":"-1.52e-16","BCUT2D_MRLOW":"-1.136487158","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.216577341","BertzCT":"5755.362918","CHCl3_3DPSA":"130.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.150684932","FpDensityMorgan3":"1.643835616","FractionCSP3":"0.811320755","H2O_3DPSA":"128.0","HELM":"PEPTIDE6947{[ac-].P.T.[dL].[meL].[Me_dL].[Me_dL].[meA].L.[dP]}$PEPTIDE6947,PEPTIDE6947,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6947{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6947,PEPTIDE6947,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6947","Ipc":"2.14e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.75753378","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.75753378","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.084355208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.190318173","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L3_3.4.4.3.1","PAMPA":"-5.24","PC1":"-3.446561275","PC2":"-5.09738061","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'meL', 'Me_dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 20.31, 29.1, 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6948,PEPTIDE6948,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6948","Ipc":"1.92e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.28230277","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.28230277","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.033883862","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.819535323","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_4.1.1.2.1","PAMPA":"-6.28","PC1":"-3.015562404","PC2":"-5.462801318","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.28","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'L', 'L', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6948","TPSA":"261.83","T_PAMPA":"7.79","VSA_EState1":"753.4520911","VSA_EState10":"0.0","VSA_EState2":"155.9034864","VSA_EState3":"-18.53073031","VSA_EState4":"0.0","VSA_EState5":"-80.62724033","VSA_EState6":"-65.46266536","VSA_EState7":"-66.24835601","VSA_EState8":"-95.31991886","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1279,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6949,PEPTIDE6949,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6949","Ipc":"1.92e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.28230277","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.28230277","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.033883862","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.819535323","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_4.1.2.1.1","PAMPA":"-5.21","PC1":"-3.015562404","PC2":"-5.462801318","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6950,PEPTIDE6950,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6950","Ipc":"7.65e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.33510437","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.33510437","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.048685861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.875010529","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_4.1.2.3.1","PAMPA":"-4.92","PC1":"-3.099203027","PC2":"-5.359819327","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'L', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6950","TPSA":"253.04","T_PAMPA":"84.39","VSA_EState1":"773.8000012","VSA_EState10":"0.0","VSA_EState2":"154.2293494","VSA_EState3":"-15.90473439","VSA_EState4":"0.0","VSA_EState5":"-81.7163747","VSA_EState6":"-66.40579953","VSA_EState7":"-66.861215","VSA_EState8":"-102.7245603","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1281,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6951,PEPTIDE6951,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6951","Ipc":"7.65e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.33510437","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.33510437","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.048685861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.875010529","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_4.1.2.4.1","PAMPA":"-4.9","PC1":"-3.099203027","PC2":"-5.359819327","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.9","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'L', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6951","TPSA":"253.04","T_PAMPA":"86.16","VSA_EState1":"773.8000012","VSA_EState10":"0.0","VSA_EState2":"154.2293494","VSA_EState3":"-15.90473439","VSA_EState4":"0.0","VSA_EState5":"-81.7163747","VSA_EState6":"-66.40579953","VSA_EState7":"-66.861215","VSA_EState8":"-102.7245603","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1282,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.01e-16","BCUT2D_CHGLO":"-2.730657914","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.887600492","BCUT2D_MRHI":"-1.92e-16","BCUT2D_MRLOW":"-1.136198278","BCUT2D_MWHI":"4.22e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.06721782","BertzCT":"5531.252351","CHCl3_3DPSA":"196.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"42.01043581","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.24551337","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.690140845","FpDensityMorgan2":"1.183098592","FpDensityMorgan3":"1.690140845","FractionCSP3":"0.803921569","H2O_3DPSA":"191.0","HELM":"PEPTIDE6952{[ac-].P.T.[dL].[Me_dL].L.[meL].[dA].L.[dP]}$PEPTIDE6952,PEPTIDE6952,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6952{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6952,PEPTIDE6952,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6952","Ipc":"2.8700000000000002e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.36938955","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.36938955","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.048685861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.918785961","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_4.1.3.2.1","PAMPA":"-5.1","PC1":"-3.158733348","PC2":"-5.320494435","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'L', 'meL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6952","TPSA":"253.04","T_PAMPA":"70.89","VSA_EState1":"774.2899475","VSA_EState10":"0.0","VSA_EState2":"154.0283781","VSA_EState3":"-15.70870888","VSA_EState4":"0.0","VSA_EState5":"-81.82195345","VSA_EState6":"-66.4111173","VSA_EState7":"-66.95200499","VSA_EState8":"-103.0078743","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1283,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.98e-16","BCUT2D_CHGLO":"-2.732637526","BCUT2D_LOGPHI":"-3.24e-16","BCUT2D_LOGPLOW":"-2.887094072","BCUT2D_MRHI":"-1.8e-16","BCUT2D_MRLOW":"-1.136203323","BCUT2D_MWHI":"3.99e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.135300358","BertzCT":"5643.16084","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.736111111","FractionCSP3":"0.807692308","H2O_3DPSA":"144.0","HELM":"PEPTIDE6953{[ac-].P.T.[dL].[Me_dL].L.[meL].[meA].L.[dP]}$PEPTIDE6953,PEPTIDE6953,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6953{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6953,PEPTIDE6953,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6953","Ipc":"1.38e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.42219115","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.42219115","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.063487861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.974261167","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.1.3.3.1","PAMPA":"-5.01","PC1":"-3.210097353","PC2":"-5.225551332","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'L', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6953","TPSA":"244.25","T_PAMPA":"78.12","VSA_EState1":"794.888708","VSA_EState10":"0.0","VSA_EState2":"152.154241","VSA_EState3":"-12.88271296","VSA_EState4":"0.0","VSA_EState5":"-82.91108782","VSA_EState6":"-67.35425147","VSA_EState7":"-67.56486398","VSA_EState8":"-110.6633661","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1284,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.98e-16","BCUT2D_CHGLO":"-2.732637526","BCUT2D_LOGPHI":"-3.24e-16","BCUT2D_LOGPLOW":"-2.887094072","BCUT2D_MRHI":"-1.8e-16","BCUT2D_MRLOW":"-1.136203323","BCUT2D_MWHI":"3.99e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.135300358","BertzCT":"5643.16084","CHCl3_3DPSA":"156.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.736111111","FractionCSP3":"0.807692308","H2O_3DPSA":"153.0","HELM":"PEPTIDE6954{[ac-].P.T.[dL].[Me_dL].L.[meL].[Me_dA].L.[dP]}$PEPTIDE6954,PEPTIDE6954,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6954{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6954,PEPTIDE6954,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6954","Ipc":"1.38e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.42219115","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.42219115","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.063487861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.974261167","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.1.3.4.1","PAMPA":"-4.96","PC1":"-3.210097353","PC2":"-5.225551332","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'L', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6954","TPSA":"244.25","T_PAMPA":"81.77","VSA_EState1":"794.888708","VSA_EState10":"0.0","VSA_EState2":"152.154241","VSA_EState3":"-12.88271296","VSA_EState4":"0.0","VSA_EState5":"-82.91108782","VSA_EState6":"-67.35425147","VSA_EState7":"-67.56486398","VSA_EState8":"-110.6633661","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1285,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.01e-16","BCUT2D_CHGLO":"-2.730657914","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.887600492","BCUT2D_MRHI":"-1.92e-16","BCUT2D_MRLOW":"-1.136198278","BCUT2D_MWHI":"4.22e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.06721782","BertzCT":"5531.252351","CHCl3_3DPSA":"196.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.221712072","Chi4v":"4.221712072","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"42.01043581","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.24551337","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.690140845","FpDensityMorgan2":"1.183098592","FpDensityMorgan3":"1.690140845","FractionCSP3":"0.803921569","H2O_3DPSA":"194.0","HELM":"PEPTIDE6955{[ac-].P.T.[dL].[Me_dL].L.[Me_dL].A.L.[dP]}$PEPTIDE6955,PEPTIDE6955,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6955{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6955,PEPTIDE6955,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6955","Ipc":"2.8700000000000002e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.36938955","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.36938955","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.048685861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.918785961","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_4.1.4.1.1","PAMPA":"-5.18","PC1":"-3.158733348","PC2":"-5.320494435","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'L', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6955","TPSA":"253.04","T_PAMPA":"64.2","VSA_EState1":"774.2899475","VSA_EState10":"0.0","VSA_EState2":"154.0283781","VSA_EState3":"-15.70870888","VSA_EState4":"0.0","VSA_EState5":"-81.82195345","VSA_EState6":"-66.4111173","VSA_EState7":"-66.95200499","VSA_EState8":"-103.0078743","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1286,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.98e-16","BCUT2D_CHGLO":"-2.732637526","BCUT2D_LOGPHI":"-3.24e-16","BCUT2D_LOGPLOW":"-2.887094072","BCUT2D_MRHI":"-1.8e-16","BCUT2D_MRLOW":"-1.136203323","BCUT2D_MWHI":"3.99e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.135300358","BertzCT":"5643.16084","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.736111111","FractionCSP3":"0.807692308","H2O_3DPSA":"165.0","HELM":"PEPTIDE6956{[ac-].P.T.[dL].[Me_dL].L.[Me_dL].[meA].L.[dP]}$PEPTIDE6956,PEPTIDE6956,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6956{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6956,PEPTIDE6956,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6956","Ipc":"1.38e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.42219115","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.42219115","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.063487861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.974261167","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.1.4.3.1","PAMPA":"-5.17","PC1":"-3.210097353","PC2":"-5.225551332","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'L', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6956","TPSA":"244.25","T_PAMPA":"64.85","VSA_EState1":"794.888708","VSA_EState10":"0.0","VSA_EState2":"152.154241","VSA_EState3":"-12.88271296","VSA_EState4":"0.0","VSA_EState5":"-82.91108782","VSA_EState6":"-67.35425147","VSA_EState7":"-67.56486398","VSA_EState8":"-110.6633661","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1287,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6957,PEPTIDE6957,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6957","Ipc":"1.38e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.42219115","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.42219115","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.063487861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.974261167","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.1.4.4.1","PAMPA":"-5.35","PC1":"-3.210097353","PC2":"-5.225551332","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'L', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.74e-16","BCUT2D_CHGLO":"-2.725762732","BCUT2D_LOGPHI":"-2.78e-16","BCUT2D_LOGPLOW":"-2.890877915","BCUT2D_MRHI":"-2.11e-16","BCUT2D_MRLOW":"-1.136099382","BCUT2D_MWHI":"5.7e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.994600238","BertzCT":"5419.642436","CHCl3_3DPSA":"167.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.092988599","Chi4v":"4.092988599","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.28659689","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.7","FpDensityMorgan2":"1.228571429","FpDensityMorgan3":"1.8","FractionCSP3":"0.8","H2O_3DPSA":"167.0","HELM":"PEPTIDE6958{[ac-].P.T.[dL].[Me_dL].[dL].L.[dA].L.[dP]}$PEPTIDE6958,PEPTIDE6958,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6958{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6958,PEPTIDE6958,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6958","Ipc":"1.92e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.28230277","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.28230277","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.033883862","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.819535323","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_4.2.1.2.1","PAMPA":"-6.13","PC1":"-3.015562404","PC2":"-5.462801318","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'dL', 'L', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6958","TPSA":"261.83","T_PAMPA":"10.9","VSA_EState1":"753.4520911","VSA_EState10":"0.0","VSA_EState2":"155.9034864","VSA_EState3":"-18.53073031","VSA_EState4":"0.0","VSA_EState5":"-80.62724033","VSA_EState6":"-65.46266536","VSA_EState7":"-66.24835601","VSA_EState8":"-95.31991886","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.154037887"},"row_index":1289,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6959,PEPTIDE6959,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6959","Ipc":"1.92e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"17.28230277","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.28230277","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.033883862","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.819535323","MinPartialCharge":"-0.458375098","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L3_4.2.2.1.1","PAMPA":"-5.1","PC1":"-3.015562404","PC2":"-5.462801318","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6960,PEPTIDE6960,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6960","Ipc":"7.65e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.33510437","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.33510437","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.048685861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.875010529","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_4.2.2.3.1","PAMPA":"-4.88","PC1":"-3.099203027","PC2":"-5.359819327","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.88","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'dL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6960","TPSA":"253.04","T_PAMPA":"86.88","VSA_EState1":"773.8000012","VSA_EState10":"0.0","VSA_EState2":"154.2293494","VSA_EState3":"-15.90473439","VSA_EState4":"0.0","VSA_EState5":"-81.7163747","VSA_EState6":"-66.40579953","VSA_EState7":"-66.861215","VSA_EState8":"-102.7245603","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1291,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6961,PEPTIDE6961,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6961","Ipc":"7.65e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.33510437","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.33510437","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.048685861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.875010529","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_4.2.2.4.1","PAMPA":"-4.88","PC1":"-3.099203027","PC2":"-5.359819327","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.88","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6961","TPSA":"253.04","T_PAMPA":"87.38","VSA_EState1":"773.8000012","VSA_EState10":"0.0","VSA_EState2":"154.2293494","VSA_EState3":"-15.90473439","VSA_EState4":"0.0","VSA_EState5":"-81.7163747","VSA_EState6":"-66.40579953","VSA_EState7":"-66.861215","VSA_EState8":"-102.7245603","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1292,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6962,PEPTIDE6962,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6962","Ipc":"2.8700000000000002e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.36938955","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.36938955","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.048685861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.918785961","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_4.2.3.1.1","PAMPA":"-5.23","PC1":"-3.158733348","PC2":"-5.320494435","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.23","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'dL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6962","TPSA":"253.04","T_PAMPA":"59.81","VSA_EState1":"774.2899475","VSA_EState10":"0.0","VSA_EState2":"154.0283781","VSA_EState3":"-15.70870888","VSA_EState4":"0.0","VSA_EState5":"-81.82195345","VSA_EState6":"-66.4111173","VSA_EState7":"-66.95200499","VSA_EState8":"-103.0078743","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1293,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6963,PEPTIDE6963,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6963","Ipc":"1.38e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.42219115","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.42219115","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.063487861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.974261167","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.2.3.4.1","PAMPA":"-5.47","PC1":"-3.210097353","PC2":"-5.225551332","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6964,PEPTIDE6964,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6964","Ipc":"2.8700000000000002e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.36938955","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.36938955","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.048685861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.918785961","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_4.2.4.2.1","PAMPA":"-5.68","PC1":"-3.158733348","PC2":"-5.320494435","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'dL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6964","TPSA":"253.04","T_PAMPA":"27.78","VSA_EState1":"774.2899475","VSA_EState10":"0.0","VSA_EState2":"154.0283781","VSA_EState3":"-15.70870888","VSA_EState4":"0.0","VSA_EState5":"-81.82195345","VSA_EState6":"-66.4111173","VSA_EState7":"-66.95200499","VSA_EState8":"-103.0078743","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1295,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6965,PEPTIDE6965,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6965","Ipc":"1.38e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.42219115","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.42219115","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.063487861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.974261167","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.2.4.3.1","PAMPA":"-5.49","PC1":"-3.210097353","PC2":"-5.225551332","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.49","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6965","TPSA":"244.25","T_PAMPA":"39.26","VSA_EState1":"794.888708","VSA_EState10":"0.0","VSA_EState2":"152.154241","VSA_EState3":"-12.88271296","VSA_EState4":"0.0","VSA_EState5":"-82.91108782","VSA_EState6":"-67.35425147","VSA_EState7":"-67.56486398","VSA_EState8":"-110.6633661","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1296,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.98e-16","BCUT2D_CHGLO":"-2.732637526","BCUT2D_LOGPHI":"-3.24e-16","BCUT2D_LOGPLOW":"-2.887094072","BCUT2D_MRHI":"-1.8e-16","BCUT2D_MRLOW":"-1.136203323","BCUT2D_MWHI":"3.99e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.135300358","BertzCT":"5643.16084","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.736111111","FractionCSP3":"0.807692308","H2O_3DPSA":"162.0","HELM":"PEPTIDE6966{[ac-].P.T.[dL].[Me_dL].[dL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6966,PEPTIDE6966,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6966{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6966,PEPTIDE6966,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6966","Ipc":"1.38e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.42219115","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.42219115","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.063487861","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.974261167","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.2.4.4.1","PAMPA":"-5.47","PC1":"-3.210097353","PC2":"-5.225551332","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6966","TPSA":"244.25","T_PAMPA":"41.24","VSA_EState1":"794.888708","VSA_EState10":"0.0","VSA_EState2":"152.154241","VSA_EState3":"-12.88271296","VSA_EState4":"0.0","VSA_EState5":"-82.91108782","VSA_EState6":"-67.35425147","VSA_EState7":"-67.56486398","VSA_EState8":"-110.6633661","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1297,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6967,PEPTIDE6967,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6967","Ipc":"8.9e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.58725317","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.58725317","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.090635529","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.3.1.4.1","PAMPA":"-5.6","PC1":"-3.286750489","PC2":"-5.218776808","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'meL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6967","TPSA":"244.25","T_PAMPA":"32.51","VSA_EState1":"795.0741401","VSA_EState10":"0.0","VSA_EState2":"152.093153","VSA_EState3":"-12.80727873","VSA_EState4":"0.0","VSA_EState5":"-82.94729496","VSA_EState6":"-67.36083992","VSA_EState7":"-67.61093119","VSA_EState8":"-110.7742816","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1298,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.736041509","BCUT2D_LOGPHI":"-3.29e-16","BCUT2D_LOGPLOW":"-2.885214441","BCUT2D_MRHI":"-2.15e-16","BCUT2D_MRLOW":"-1.136365259","BCUT2D_MWHI":"6.14e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.14126542","BertzCT":"5643.16084","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.75","FractionCSP3":"0.807692308","H2O_3DPSA":"146.0","HELM":"PEPTIDE6968{[ac-].P.T.[dL].[Me_dL].[meL].[dL].[Me_dA].L.[dP]}$PEPTIDE6968,PEPTIDE6968,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6968{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6968,PEPTIDE6968,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6968","Ipc":"8.9e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.58725317","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.58725317","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.090635529","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.3.2.4.1","PAMPA":"-5.0","PC1":"-3.286750489","PC2":"-5.218776808","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'meL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6968","TPSA":"244.25","T_PAMPA":"78.58","VSA_EState1":"795.0741401","VSA_EState10":"0.0","VSA_EState2":"152.093153","VSA_EState3":"-12.80727873","VSA_EState4":"0.0","VSA_EState5":"-82.94729496","VSA_EState6":"-67.36083992","VSA_EState7":"-67.61093119","VSA_EState8":"-110.7742816","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1299,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.740548549","BCUT2D_LOGPHI":"-2.97e-16","BCUT2D_LOGPLOW":"-2.884242436","BCUT2D_MRHI":"-1.86e-16","BCUT2D_MRLOW":"-1.136481945","BCUT2D_MWHI":"3.35e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.148291516","BertzCT":"5643.16084","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.736111111","FractionCSP3":"0.807692308","H2O_3DPSA":"177.0","HELM":"PEPTIDE6969{[ac-].P.T.[dL].[Me_dL].[meL].[meL].A.L.[dP]}$PEPTIDE6969,PEPTIDE6969,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6969{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6969,PEPTIDE6969,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6969","Ipc":"7.43e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.670447","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.670447","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.134410961","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.3.3.1.1","PAMPA":"-5.13","PC1":"-3.335771345","PC2":"-5.206203212","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'meL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6969","TPSA":"244.25","T_PAMPA":"68.69","VSA_EState1":"795.6825293","VSA_EState10":"0.0","VSA_EState2":"151.7972164","VSA_EState3":"-12.51628794","VSA_EState4":"0.0","VSA_EState5":"-83.05287371","VSA_EState6":"-67.36615769","VSA_EState7":"-67.70172118","VSA_EState8":"-111.1760385","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1300,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.742087944","BCUT2D_LOGPHI":"-2.81e-16","BCUT2D_LOGPLOW":"-2.884044426","BCUT2D_MRHI":"-1.52e-16","BCUT2D_MRLOW":"-1.136487158","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.216577341","BertzCT":"5755.362918","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.150684932","FpDensityMorgan3":"1.643835616","FractionCSP3":"0.811320755","H2O_3DPSA":"163.0","HELM":"PEPTIDE6970{[ac-].P.T.[dL].[Me_dL].[meL].[meL].[meA].L.[dP]}$PEPTIDE6970,PEPTIDE6970,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6970{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6970,PEPTIDE6970,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6970","Ipc":"2.14e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.75753378","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.75753378","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.084355208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.190318173","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L3_4.3.3.3.1","PAMPA":"-5.07","PC1":"-3.446561275","PC2":"-5.09738061","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.07","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'meL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6970","TPSA":"235.46","T_PAMPA":"73.52","VSA_EState1":"816.4136972","VSA_EState10":"0.0","VSA_EState2":"149.8180446","VSA_EState3":"-9.585257301","VSA_EState4":"0.0","VSA_EState5":"-84.14200808","VSA_EState6":"-68.30929186","VSA_EState7":"-68.31458017","VSA_EState8":"-118.9639377","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1301,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.740548549","BCUT2D_LOGPHI":"-2.97e-16","BCUT2D_LOGPLOW":"-2.884242436","BCUT2D_MRHI":"-1.86e-16","BCUT2D_MRLOW":"-1.136481945","BCUT2D_MWHI":"3.35e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.148291516","BertzCT":"5643.16084","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.736111111","FractionCSP3":"0.807692308","H2O_3DPSA":"173.0","HELM":"PEPTIDE6971{[ac-].P.T.[dL].[Me_dL].[meL].[Me_dL].[dA].L.[dP]}$PEPTIDE6971,PEPTIDE6971,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6971{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6971,PEPTIDE6971,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6971","Ipc":"7.43e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.670447","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.670447","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.134410961","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.3.4.2.1","PAMPA":"-5.21","PC1":"-3.335771345","PC2":"-5.206203212","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.21","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'meL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6971","TPSA":"244.25","T_PAMPA":"61.9","VSA_EState1":"795.6825293","VSA_EState10":"0.0","VSA_EState2":"151.7972164","VSA_EState3":"-12.51628794","VSA_EState4":"0.0","VSA_EState5":"-83.05287371","VSA_EState6":"-67.36615769","VSA_EState7":"-67.70172118","VSA_EState8":"-111.1760385","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1302,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.742087944","BCUT2D_LOGPHI":"-2.81e-16","BCUT2D_LOGPLOW":"-2.884044426","BCUT2D_MRHI":"-1.52e-16","BCUT2D_MRLOW":"-1.136487158","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.216577341","BertzCT":"5755.362918","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.150684932","FpDensityMorgan3":"1.643835616","FractionCSP3":"0.811320755","H2O_3DPSA":"168.0","HELM":"PEPTIDE6972{[ac-].P.T.[dL].[Me_dL].[meL].[Me_dL].[meA].L.[dP]}$PEPTIDE6972,PEPTIDE6972,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6972{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6972,PEPTIDE6972,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6972","Ipc":"2.14e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.75753378","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.75753378","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.084355208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.190318173","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L3_4.3.4.3.1","PAMPA":"-4.99","PC1":"-3.446561275","PC2":"-5.09738061","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.99","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'meL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6972","TPSA":"235.46","T_PAMPA":"79.62","VSA_EState1":"816.4136972","VSA_EState10":"0.0","VSA_EState2":"149.8180446","VSA_EState3":"-9.585257301","VSA_EState4":"0.0","VSA_EState5":"-84.14200808","VSA_EState6":"-68.30929186","VSA_EState7":"-68.31458017","VSA_EState8":"-118.9639377","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1303,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.742087944","BCUT2D_LOGPHI":"-2.81e-16","BCUT2D_LOGPLOW":"-2.884044426","BCUT2D_MRHI":"-1.52e-16","BCUT2D_MRLOW":"-1.136487158","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.216577341","BertzCT":"5755.362918","CHCl3_3DPSA":"133.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.150684932","FpDensityMorgan3":"1.643835616","FractionCSP3":"0.811320755","H2O_3DPSA":"131.0","HELM":"PEPTIDE6973{[ac-].P.T.[dL].[Me_dL].[meL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE6973,PEPTIDE6973,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6973{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6973,PEPTIDE6973,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6973","Ipc":"2.14e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.75753378","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.75753378","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.084355208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.190318173","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L3_4.3.4.4.1","PAMPA":"-4.95","PC1":"-3.446561275","PC2":"-5.09738061","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.95","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6973","TPSA":"235.46","T_PAMPA":"82.34","VSA_EState1":"816.4136972","VSA_EState10":"0.0","VSA_EState2":"149.8180446","VSA_EState3":"-9.585257301","VSA_EState4":"0.0","VSA_EState5":"-84.14200808","VSA_EState6":"-68.30929186","VSA_EState7":"-68.31458017","VSA_EState8":"-118.9639377","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1304,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.06e-16","BCUT2D_CHGLO":"-2.736041509","BCUT2D_LOGPHI":"-3.29e-16","BCUT2D_LOGPLOW":"-2.885214441","BCUT2D_MRHI":"-2.15e-16","BCUT2D_MRLOW":"-1.136365259","BCUT2D_MWHI":"6.14e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.14126542","BertzCT":"5643.16084","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.322484695","Chi4v":"4.322484695","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.75","FractionCSP3":"0.807692308","H2O_3DPSA":"164.0","HELM":"PEPTIDE6974{[ac-].P.T.[dL].[Me_dL].[Me_dL].L.[Me_dA].L.[dP]}$PEPTIDE6974,PEPTIDE6974,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6974{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6974,PEPTIDE6974,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6974","Ipc":"8.9e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.58725317","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.58725317","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.090635529","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.4.1.4.1","PAMPA":"-5.68","PC1":"-3.286750489","PC2":"-5.218776808","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'Me_dL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6974","TPSA":"244.25","T_PAMPA":"27.79","VSA_EState1":"795.0741401","VSA_EState10":"0.0","VSA_EState2":"152.093153","VSA_EState3":"-12.80727873","VSA_EState4":"0.0","VSA_EState5":"-82.94729496","VSA_EState6":"-67.36083992","VSA_EState7":"-67.61093119","VSA_EState8":"-110.7742816","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1305,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6975,PEPTIDE6975,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6975","Ipc":"2.32e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.50016639","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.50016639","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.054751209","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.035160323","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L3_4.4.2.2.1","PAMPA":"-5.95","PC1":"-3.178278274","PC2":"-5.326217083","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.95","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'Me_dL', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6975","TPSA":"253.04","T_PAMPA":"16.01","VSA_EState1":"774.5938225","VSA_EState10":"0.0","VSA_EState2":"153.8723248","VSA_EState3":"-15.53830938","VSA_EState4":"0.0","VSA_EState5":"-81.85816059","VSA_EState6":"-66.41770575","VSA_EState7":"-66.9980722","VSA_EState8":"-103.2372327","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.177472713"},"row_index":1306,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6976,PEPTIDE6976,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6976","Ipc":"8.9e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.58725317","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.58725317","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.090635529","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.4.2.3.1","PAMPA":"-4.92","PC1":"-3.286750489","PC2":"-5.218776808","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'Me_dL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6976","TPSA":"244.25","T_PAMPA":"84.76","VSA_EState1":"795.0741401","VSA_EState10":"0.0","VSA_EState2":"152.093153","VSA_EState3":"-12.80727873","VSA_EState4":"0.0","VSA_EState5":"-82.94729496","VSA_EState6":"-67.36083992","VSA_EState7":"-67.61093119","VSA_EState8":"-110.7742816","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1307,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6977,PEPTIDE6977,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6977","Ipc":"8.9e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.58725317","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.58725317","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.090635529","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.4.2.4.1","PAMPA":"-4.99","PC1":"-3.286750489","PC2":"-5.218776808","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.99","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6977","TPSA":"244.25","T_PAMPA":"79.51","VSA_EState1":"795.0741401","VSA_EState10":"0.0","VSA_EState2":"152.093153","VSA_EState3":"-12.80727873","VSA_EState4":"0.0","VSA_EState5":"-82.94729496","VSA_EState6":"-67.36083992","VSA_EState7":"-67.61093119","VSA_EState8":"-110.7742816","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1308,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.740548549","BCUT2D_LOGPHI":"-2.97e-16","BCUT2D_LOGPLOW":"-2.884242436","BCUT2D_MRHI":"-1.86e-16","BCUT2D_MRLOW":"-1.136481945","BCUT2D_MWHI":"3.35e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.148291516","BertzCT":"5643.16084","CHCl3_3DPSA":"177.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.350435544","Chi4v":"4.350435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.96935229","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.680555556","FpDensityMorgan2":"1.194444444","FpDensityMorgan3":"1.736111111","FractionCSP3":"0.807692308","H2O_3DPSA":"183.0","HELM":"PEPTIDE6978{[ac-].P.T.[dL].[Me_dL].[Me_dL].[meL].A.L.[dP]}$PEPTIDE6978,PEPTIDE6978,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6978{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6978,PEPTIDE6978,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6978","Ipc":"7.43e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.670447","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.670447","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.134410961","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.4.3.1.1","PAMPA":"-5.41","PC1":"-3.335771345","PC2":"-5.206203212","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'Me_dL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6978","TPSA":"244.25","T_PAMPA":"45.06","VSA_EState1":"795.6825293","VSA_EState10":"0.0","VSA_EState2":"151.7972164","VSA_EState3":"-12.51628794","VSA_EState4":"0.0","VSA_EState5":"-83.05287371","VSA_EState6":"-67.36615769","VSA_EState7":"-67.70172118","VSA_EState8":"-111.1760385","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1309,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6979,PEPTIDE6979,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6979","Ipc":"2.14e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.75753378","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.75753378","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.084355208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.190318173","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L3_4.4.3.3.1","PAMPA":"-5.12","PC1":"-3.446561275","PC2":"-5.09738061","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6979","TPSA":"235.46","T_PAMPA":"69.48","VSA_EState1":"816.4136972","VSA_EState10":"0.0","VSA_EState2":"149.8180446","VSA_EState3":"-9.585257301","VSA_EState4":"0.0","VSA_EState5":"-84.14200808","VSA_EState6":"-68.30929186","VSA_EState7":"-68.31458017","VSA_EState8":"-118.9639377","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1310,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.16e-16","BCUT2D_CHGLO":"-2.742087944","BCUT2D_LOGPHI":"-2.81e-16","BCUT2D_LOGPLOW":"-2.884044426","BCUT2D_MRHI":"-1.52e-16","BCUT2D_MRLOW":"-1.136487158","BCUT2D_MWHI":"4.59e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.216577341","BertzCT":"5755.362918","CHCl3_3DPSA":"156.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.451208167","Chi4v":"4.451208167","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.671232877","FpDensityMorgan2":"1.150684932","FpDensityMorgan3":"1.643835616","FractionCSP3":"0.811320755","H2O_3DPSA":"156.0","HELM":"PEPTIDE6980{[ac-].P.T.[dL].[Me_dL].[Me_dL].[meL].[Me_dA].L.[dP]}$PEPTIDE6980,PEPTIDE6980,3:R3-10:R2$$$","HELM_URL":"PEPTIDE6980{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6980,PEPTIDE6980,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"6980","Ipc":"2.14e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.75753378","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.75753378","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.084355208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.190318173","MinPartialCharge":"-0.458375098","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L3_4.4.3.4.1","PAMPA":"-5.23","PC1":"-3.446561275","PC2":"-5.09738061","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.23","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'Me_dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6980","TPSA":"235.46","T_PAMPA":"60.25","VSA_EState1":"816.4136972","VSA_EState10":"0.0","VSA_EState2":"149.8180446","VSA_EState3":"-9.585257301","VSA_EState4":"0.0","VSA_EState5":"-84.14200808","VSA_EState6":"-68.30929186","VSA_EState7":"-68.31458017","VSA_EState8":"-118.9639377","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.240588221"},"row_index":1311,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6981,PEPTIDE6981,3:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6981","Ipc":"7.43e+57","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.670447","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.670447","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.069553208","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.134410961","MinPartialCharge":"-0.458375098","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L3_4.4.4.2.1","PAMPA":"-5.36","PC1":"-3.335771345","PC2":"-5.206203212","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'T', 'dL', 'Me_dL', 'Me_dL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, 0.2794999999999998, -0.1918000000000002, 0.8193999999999995, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 38.33, 29.1, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6981","TPSA":"244.25","T_PAMPA":"49.43","VSA_EState1":"795.6825293","VSA_EState10":"0.0","VSA_EState2":"151.7972164","VSA_EState3":"-12.51628794","VSA_EState4":"0.0","VSA_EState5":"-83.05287371","VSA_EState6":"-67.36615769","VSA_EState7":"-67.70172118","VSA_EState8":"-111.1760385","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.207235013"},"row_index":1312,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.46e-16","BCUT2D_CHGLO":"-2.720238252","BCUT2D_LOGPHI":"-3.06e-16","BCUT2D_LOGPLOW":"-2.88903562","BCUT2D_MRHI":"-2.07e-16","BCUT2D_MRLOW":"-1.135914868","BCUT2D_MWHI":"3.25e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.940997768","BertzCT":"5419.642436","CHCl3_3DPSA":"218.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.10025895","Chi1n":"59.07851407","Chi1v":"16.8952325","Chi2n":"11.50313574","Chi2v":"11.50313574","Chi3n":"6.698201311","Chi3v":"6.698201311","Chi4n":"4.145939449","Chi4v":"4.145939449","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.8038387","EState_VSA10":"37.85707662","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.69843897","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.657142857","FpDensityMorgan2":"1.128571429","FpDensityMorgan3":"1.628571429","FractionCSP3":"0.8","H2O_3DPSA":"214.0","HELM":"PEPTIDE6982{[ac-].T.P.[Me_dL].L.L.L.A.L.[dP]}$PEPTIDE6982,PEPTIDE6982,2:R3-10:R2$$$","HELM_URL":"PEPTIDE6982{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6982,PEPTIDE6982,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6982","Ipc":"4.54e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.92243092","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.92243092","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.599314846","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.623181341","MinPartialCharge":"-0.458374961","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L4_1.1.1.1.1","PAMPA":"-6.64","PC1":"-2.734656552","PC2":"-5.469357707","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'L', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6982","TPSA":"261.83","T_PAMPA":"3.51","VSA_EState1":"753.0414726","VSA_EState10":"0.0","VSA_EState2":"155.187922","VSA_EState3":"-17.98326547","VSA_EState4":"0.0","VSA_EState5":"-80.09088187","VSA_EState6":"-65.10549143","VSA_EState7":"-66.51005598","VSA_EState8":"-95.37303318","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1630785"},"row_index":1313,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6983,PEPTIDE6983,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6983","Ipc":"4.54e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.92243092","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.92243092","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.599314846","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.623181341","MinPartialCharge":"-0.458374961","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L4_1.1.1.2.1","PAMPA":"-7.16","PC1":"-2.734656552","PC2":"-5.469357707","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.16","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'L', 'L', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6984,PEPTIDE6984,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6984","Ipc":"2.5800000000000002e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"16.97523251","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.97523251","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.627113798","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.658389951","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_1.1.1.3.1","PAMPA":"-6.56","PC1":"-2.777294275","PC2":"-5.342299347","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.56","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'L', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6984","TPSA":"253.04","T_PAMPA":"4.15","VSA_EState1":"773.4023981","VSA_EState10":"0.0","VSA_EState2":"153.5198622","VSA_EState3":"-15.35701256","VSA_EState4":"0.0","VSA_EState5":"-81.18628532","VSA_EState6":"-66.0486256","VSA_EState7":"-67.12507205","VSA_EState8":"-102.7885982","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.187888736"},"row_index":1315,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6985,PEPTIDE6985,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6985","Ipc":"4.54e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.92243092","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.92243092","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.599314846","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.623181341","MinPartialCharge":"-0.458374961","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L4_1.1.2.1.1","PAMPA":"-7.14","PC1":"-2.734656552","PC2":"-5.469357707","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.14","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'L', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6986,PEPTIDE6986,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6986","Ipc":"4.54e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.92243092","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.92243092","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.599314846","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.623181341","MinPartialCharge":"-0.458374961","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L4_1.1.2.2.1","PAMPA":"-7.12","PC1":"-2.734656552","PC2":"-5.469357707","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'L', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6986","TPSA":"261.83","T_PAMPA":"1.17","VSA_EState1":"753.0414726","VSA_EState10":"0.0","VSA_EState2":"155.187922","VSA_EState3":"-17.98326547","VSA_EState4":"0.0","VSA_EState5":"-80.09088187","VSA_EState6":"-65.10549143","VSA_EState7":"-66.51005598","VSA_EState8":"-95.37303318","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1630785"},"row_index":1317,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6987,PEPTIDE6987,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6987","Ipc":"6.33e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.13417777","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.13417777","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.62104845","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.743182835","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_1.1.3.1.1","PAMPA":"-6.79","PC1":"-2.831113585","PC2":"-5.322087151","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.79","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'L', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6987","TPSA":"253.04","T_PAMPA":"2.5","VSA_EState1":"773.8609843","VSA_EState10":"0.0","VSA_EState2":"153.3372276","VSA_EState3":"-15.18565802","VSA_EState4":"0.0","VSA_EState5":"-81.28559499","VSA_EState6":"-66.05394337","VSA_EState7":"-67.22692644","VSA_EState8":"-103.0294224","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.187888736"},"row_index":1318,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.13e-16","BCUT2D_CHGLO":"-2.729037484","BCUT2D_LOGPHI":"-2.95e-16","BCUT2D_LOGPLOW":"-2.878853048","BCUT2D_MRHI":"-2.08e-16","BCUT2D_MRLOW":"-1.136062883","BCUT2D_MWHI":"5.56e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.086136254","BertzCT":"5643.16084","CHCl3_3DPSA":"196.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.375435544","Chi4v":"4.375435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.638888889","FpDensityMorgan2":"1.138888889","FpDensityMorgan3":"1.694444444","FractionCSP3":"0.807692308","H2O_3DPSA":"194.0","HELM":"PEPTIDE6988{[ac-].T.P.[Me_dL].L.L.[meL].[Me_dA].L.[dP]}$PEPTIDE6988,PEPTIDE6988,2:R3-10:R2$$$","HELM_URL":"PEPTIDE6988{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6988,PEPTIDE6988,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"6988","Ipc":"5.52e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.30445839","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.30445839","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.641915797","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.855461439","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_1.1.3.4.1","PAMPA":"-6.4","PC1":"-2.918400012","PC2":"-5.226068633","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'L', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6988","TPSA":"244.25","T_PAMPA":"5.95","VSA_EState1":"794.4727602","VSA_EState10":"0.0","VSA_EState2":"151.4691679","VSA_EState3":"-12.35940511","VSA_EState4":"0.0","VSA_EState5":"-82.38099844","VSA_EState6":"-66.99707754","VSA_EState7":"-67.84194251","VSA_EState8":"-110.6958378","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1319,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6989,PEPTIDE6989,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6989","Ipc":"6.33e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.13417777","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.13417777","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.62104845","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.743182835","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_1.1.4.1.1","PAMPA":"-6.5","PC1":"-2.831113585","PC2":"-5.322087151","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'L', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1, 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'T', 'P', 'Me_dL', 'L', 'L', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6991,PEPTIDE6991,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6991","Ipc":"4.54e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.92243092","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.92243092","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.599314846","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.623181341","MinPartialCharge":"-0.458374961","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L4_1.2.1.1.1","PAMPA":"-6.47","PC1":"-2.734656552","PC2":"-5.469357707","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6992,PEPTIDE6992,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"6992","Ipc":"4.54e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.92243092","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.92243092","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.599314846","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.623181341","MinPartialCharge":"-0.458374961","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L4_1.2.1.2.1","PAMPA":"-7.0","PC1":"-2.734656552","PC2":"-5.469357707","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'dL', 'L', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6992","TPSA":"261.83","T_PAMPA":"1.53","VSA_EState1":"753.0414726","VSA_EState10":"0.0","VSA_EState2":"155.187922","VSA_EState3":"-17.98326547","VSA_EState4":"0.0","VSA_EState5":"-80.09088187","VSA_EState6":"-65.10549143","VSA_EState7":"-66.51005598","VSA_EState8":"-95.37303318","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1630785"},"row_index":1323,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6993,PEPTIDE6993,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6993","Ipc":"2.5800000000000002e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"16.97523251","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.97523251","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.627113798","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.658389951","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_1.2.1.4.1","PAMPA":"-6.75","PC1":"-2.777294275","PC2":"-5.342299347","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.75","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6996,PEPTIDE6996,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6996","Ipc":"2.5800000000000002e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"16.97523251","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.97523251","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.627113798","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.658389951","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_1.2.2.3.1","PAMPA":"-6.44","PC1":"-2.777294275","PC2":"-5.342299347","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'dL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6997,PEPTIDE6997,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6997","Ipc":"2.5800000000000002e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"16.97523251","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.97523251","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.627113798","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.658389951","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_1.2.2.4.1","PAMPA":"-7.08","PC1":"-2.777294275","PC2":"-5.342299347","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.08","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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'T', 'P', 'Me_dL', 'L', 'dL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6998","TPSA":"253.04","T_PAMPA":"48.97","VSA_EState1":"773.8609843","VSA_EState10":"0.0","VSA_EState2":"153.3372276","VSA_EState3":"-15.18565802","VSA_EState4":"0.0","VSA_EState5":"-81.28559499","VSA_EState6":"-66.05394337","VSA_EState7":"-67.22692644","VSA_EState8":"-103.0294224","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.187888736"},"row_index":1329,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE6999,PEPTIDE6999,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"6999","Ipc":"1.24e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.26812518","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.26812518","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.620182193","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.814016169","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_1.3.1.1.1","PAMPA":"-6.31","PC1":"-2.903951751","PC2":"-5.314872944","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'meL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6999","TPSA":"253.04","T_PAMPA":"7.36","VSA_EState1":"774.0631219","VSA_EState10":"0.0","VSA_EState2":"153.2397137","VSA_EState3":"-15.08810298","VSA_EState4":"0.0","VSA_EState5":"-81.31292471","VSA_EState6":"-66.05694312","VSA_EState7":"-67.27002015","VSA_EState8":"-103.1581781","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.187888736"},"row_index":1330,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.85e-16","BCUT2D_CHGLO":"-2.737939329","BCUT2D_LOGPHI":"-3.36e-16","BCUT2D_LOGPLOW":"-2.871077751","BCUT2D_MRHI":"-1.31e-16","BCUT2D_MRLOW":"-1.136347209","BCUT2D_MWHI":"2.2e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.166334046","BertzCT":"5755.362918","CHCl3_3DPSA":"142.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.504159017","Chi4v":"4.504159017","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"43.2579438","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.39887256","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.630136986","FpDensityMorgan2":"1.095890411","FpDensityMorgan3":"1.616438356","FractionCSP3":"0.811320755","H2O_3DPSA":"143.0","HELM":"PEPTIDE7000{[ac-].T.P.[Me_dL].L.[meL].[meL].[Me_dA].L.[dP]}$PEPTIDE7000,PEPTIDE7000,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7000{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7000,PEPTIDE7000,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"7000","Ipc":"4.43e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.62112505","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.62112505","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.662783144","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.128891807","MinPartialCharge":"-0.458374961","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L4_1.3.3.4.1","PAMPA":"-5.47","PC1":"-3.1195914","PC2":"-5.05642051","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'meL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7000","TPSA":"235.46","T_PAMPA":"40.98","VSA_EState1":"815.8776673","VSA_EState10":"0.0","VSA_EState2":"149.2159249","VSA_EState3":"-9.159207897","VSA_EState4":"0.0","VSA_EState5":"-83.60304128","VSA_EState6":"-67.94852923","VSA_EState7":"-68.60190669","VSA_EState8":"-118.8642404","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.254708547"},"row_index":1331,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7001,PEPTIDE7001,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7001","Ipc":"1.24e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.26812518","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.26812518","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.620182193","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.814016169","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_1.4.1.1.1","PAMPA":"-5.86","PC1":"-2.903951751","PC2":"-5.314872944","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'Me_dL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7002,PEPTIDE7002,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7002","Ipc":"5.65e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.35521195","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.35521195","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.647981145","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.913266807","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_1.4.2.3.1","PAMPA":"-4.96","PC1":"-3.001210766","PC2":"-5.19730924","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'Me_dL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7002","TPSA":"244.25","T_PAMPA":"81.84","VSA_EState1":"794.5564549","VSA_EState10":"0.0","VSA_EState2":"151.4666193","VSA_EState3":"-12.35681535","VSA_EState4":"0.0","VSA_EState5":"-82.40832816","VSA_EState6":"-67.00007729","VSA_EState7":"-67.88503622","VSA_EState8":"-110.7061505","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1333,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7003,PEPTIDE7003,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7003","Ipc":"1.3e+59","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.45084444","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.45084444","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.641915797","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.029641169","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_1.4.4.1.1","PAMPA":"-5.55","PC1":"-3.029926097","PC2":"-5.171704326","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.55","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'L', 'Me_dL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 20.31, 20.31, 29.1, 29.1, 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7004,PEPTIDE7004,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"7004","Ipc":"4.54e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.92243092","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.92243092","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.599314846","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.623181341","MinPartialCharge":"-0.458374961","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L4_2.1.1.1.1","PAMPA":"-7.11","PC1":"-2.734656552","PC2":"-5.469357707","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'L', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7004","TPSA":"261.83","T_PAMPA":"1.19","VSA_EState1":"753.0414726","VSA_EState10":"0.0","VSA_EState2":"155.187922","VSA_EState3":"-17.98326547","VSA_EState4":"0.0","VSA_EState5":"-80.09088187","VSA_EState6":"-65.10549143","VSA_EState7":"-66.51005598","VSA_EState8":"-95.37303318","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1630785"},"row_index":1335,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7005,PEPTIDE7005,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"7005","Ipc":"4.54e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.92243092","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.92243092","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.599314846","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.623181341","MinPartialCharge":"-0.458374961","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L4_2.1.1.2.1","PAMPA":"-7.27","PC1":"-2.734656552","PC2":"-5.469357707","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.27","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'L', 'L', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 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'T', 'P', 'Me_dL', 'dL', 'L', 'L', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7007,PEPTIDE7007,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"7007","Ipc":"4.54e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.92243092","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.92243092","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.599314846","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.623181341","MinPartialCharge":"-0.458374961","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L4_2.1.2.1.1","PAMPA":"-7.17","PC1":"-2.734656552","PC2":"-5.469357707","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'L', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7008,PEPTIDE7008,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"7008","Ipc":"4.54e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.92243092","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.92243092","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.599314846","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.623181341","MinPartialCharge":"-0.458374961","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L4_2.1.2.2.1","PAMPA":"-7.26","PC1":"-2.734656552","PC2":"-5.469357707","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.26","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'L', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7008","TPSA":"261.83","T_PAMPA":"0.85","VSA_EState1":"753.0414726","VSA_EState10":"0.0","VSA_EState2":"155.187922","VSA_EState3":"-17.98326547","VSA_EState4":"0.0","VSA_EState5":"-80.09088187","VSA_EState6":"-65.10549143","VSA_EState7":"-66.51005598","VSA_EState8":"-95.37303318","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1630785"},"row_index":1339,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7009,PEPTIDE7009,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7009","Ipc":"2.5800000000000002e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"16.97523251","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.97523251","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.627113798","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.658389951","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_2.1.2.4.1","PAMPA":"-6.64","PC1":"-2.777294275","PC2":"-5.342299347","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'L', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7010,PEPTIDE7010,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7010","Ipc":"6.33e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.13417777","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.13417777","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.62104845","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.743182835","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_2.1.3.1.1","PAMPA":"-6.51","PC1":"-2.831113585","PC2":"-5.322087151","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'L', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7010","TPSA":"253.04","T_PAMPA":"4.73","VSA_EState1":"773.8609843","VSA_EState10":"0.0","VSA_EState2":"153.3372276","VSA_EState3":"-15.18565802","VSA_EState4":"0.0","VSA_EState5":"-81.28559499","VSA_EState6":"-66.05394337","VSA_EState7":"-67.22692644","VSA_EState8":"-103.0294224","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.187888736"},"row_index":1341,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7011,PEPTIDE7011,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7011","Ipc":"5.52e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.30445839","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.30445839","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.641915797","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.855461439","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.1.3.3.1","PAMPA":"-6.54","PC1":"-2.918400012","PC2":"-5.226068633","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'L', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7011","TPSA":"244.25","T_PAMPA":"4.42","VSA_EState1":"794.4727602","VSA_EState10":"0.0","VSA_EState2":"151.4691679","VSA_EState3":"-12.35940511","VSA_EState4":"0.0","VSA_EState5":"-82.38099844","VSA_EState6":"-66.99707754","VSA_EState7":"-67.84194251","VSA_EState8":"-110.6958378","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1342,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.13e-16","BCUT2D_CHGLO":"-2.729037484","BCUT2D_LOGPHI":"-2.95e-16","BCUT2D_LOGPLOW":"-2.878853048","BCUT2D_MRHI":"-2.08e-16","BCUT2D_MRLOW":"-1.136062883","BCUT2D_MWHI":"5.56e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.086136254","BertzCT":"5643.16084","CHCl3_3DPSA":"144.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.375435544","Chi4v":"4.375435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.638888889","FpDensityMorgan2":"1.138888889","FpDensityMorgan3":"1.694444444","FractionCSP3":"0.807692308","H2O_3DPSA":"144.0","HELM":"PEPTIDE7012{[ac-].T.P.[Me_dL].[dL].L.[meL].[Me_dA].L.[dP]}$PEPTIDE7012,PEPTIDE7012,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7012{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7012,PEPTIDE7012,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7012","Ipc":"5.52e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.30445839","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.30445839","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.641915797","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.855461439","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.1.3.4.1","PAMPA":"-5.83","PC1":"-2.918400012","PC2":"-5.226068633","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.83","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'L', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7012","TPSA":"244.25","T_PAMPA":"21.0","VSA_EState1":"794.4727602","VSA_EState10":"0.0","VSA_EState2":"151.4691679","VSA_EState3":"-12.35940511","VSA_EState4":"0.0","VSA_EState5":"-82.38099844","VSA_EState6":"-66.99707754","VSA_EState7":"-67.84194251","VSA_EState8":"-110.6958378","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1343,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7013,PEPTIDE7013,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7013","Ipc":"5.52e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.30445839","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.30445839","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.641915797","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.855461439","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.1.4.3.1","PAMPA":"-6.04","PC1":"-2.918400012","PC2":"-5.226068633","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.04","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'L', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7014,PEPTIDE7014,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7014","Ipc":"5.52e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.30445839","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.30445839","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.641915797","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.855461439","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.1.4.4.1","PAMPA":"-5.7","PC1":"-2.918400012","PC2":"-5.226068633","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'L', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7014","TPSA":"244.25","T_PAMPA":"26.91","VSA_EState1":"794.4727602","VSA_EState10":"0.0","VSA_EState2":"151.4691679","VSA_EState3":"-12.35940511","VSA_EState4":"0.0","VSA_EState5":"-82.38099844","VSA_EState6":"-66.99707754","VSA_EState7":"-67.84194251","VSA_EState8":"-110.6958378","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1345,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7015,PEPTIDE7015,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"7015","Ipc":"4.54e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.92243092","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.92243092","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.599314846","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.623181341","MinPartialCharge":"-0.458374961","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L4_2.2.1.1.1","PAMPA":"-7.3","PC1":"-2.734656552","PC2":"-5.469357707","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'dL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7016,PEPTIDE7016,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"7016","Ipc":"4.54e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.92243092","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.92243092","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.599314846","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.623181341","MinPartialCharge":"-0.458374961","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L4_2.2.1.2.1","PAMPA":"-6.83","PC1":"-2.734656552","PC2":"-5.469357707","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.83","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'dL', 'L', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"154.0442486","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"254.7208476","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7016","TPSA":"261.83","T_PAMPA":"2.27","VSA_EState1":"753.0414726","VSA_EState10":"0.0","VSA_EState2":"155.187922","VSA_EState3":"-17.98326547","VSA_EState4":"0.0","VSA_EState5":"-80.09088187","VSA_EState6":"-65.10549143","VSA_EState7":"-66.51005598","VSA_EState8":"-95.37303318","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"1","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1630785"},"row_index":1347,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7017,PEPTIDE7017,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7017","Ipc":"2.5800000000000002e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"16.97523251","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.97523251","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.627113798","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.658389951","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_2.2.1.3.1","PAMPA":"-6.78","PC1":"-2.777294275","PC2":"-5.342299347","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.78","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7018,PEPTIDE7018,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7018","Ipc":"2.5800000000000002e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"16.97523251","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.97523251","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.627113798","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.658389951","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_2.2.1.4.1","PAMPA":"-6.8","PC1":"-2.777294275","PC2":"-5.342299347","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.8","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'dL', 'L', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7019,PEPTIDE7019,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"7019","Ipc":"4.54e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.92243092","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.92243092","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.599314846","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.623181341","MinPartialCharge":"-0.458374961","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L4_2.2.2.1.1","PAMPA":"-7.36","PC1":"-2.734656552","PC2":"-5.469357707","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7020,PEPTIDE7020,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"7020","Ipc":"4.54e+54","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.94089813","LabuteASA":"534.6821938","MDCK":"","MaxAbsEStateIndex":"16.92243092","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.92243092","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.599314846","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.623181341","MinPartialCharge":"-0.458374961","MolLogP":"1.9198","MolMR":"261.7892","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"6","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L4_2.2.2.2.1","PAMPA":"-7.47","PC1":"-2.734656552","PC2":"-5.469357707","PEOE_VSA1":"51.29547227","PEOE_VSA10":"60.24105024","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"121.4037788","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-7.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4432132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"19.96954627","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7021,PEPTIDE7021,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7021","Ipc":"2.5800000000000002e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"16.97523251","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"16.97523251","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.627113798","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.658389951","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_2.2.2.3.1","PAMPA":"-6.46","PC1":"-2.777294275","PC2":"-5.342299347","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7022,PEPTIDE7022,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7022","Ipc":"5.52e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.30445839","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.30445839","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.641915797","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.855461439","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.2.3.3.1","PAMPA":"-6.24","PC1":"-2.918400012","PC2":"-5.226068633","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7022","TPSA":"244.25","T_PAMPA":"8.54","VSA_EState1":"794.4727602","VSA_EState10":"0.0","VSA_EState2":"151.4691679","VSA_EState3":"-12.35940511","VSA_EState4":"0.0","VSA_EState5":"-82.38099844","VSA_EState6":"-66.99707754","VSA_EState7":"-67.84194251","VSA_EState8":"-110.6958378","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1353,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7023,PEPTIDE7023,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7023","Ipc":"5.52e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.30445839","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.30445839","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.641915797","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.855461439","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.2.3.4.1","PAMPA":"-5.65","PC1":"-2.918400012","PC2":"-5.226068633","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.65","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7023","TPSA":"244.25","T_PAMPA":"29.21","VSA_EState1":"794.4727602","VSA_EState10":"0.0","VSA_EState2":"151.4691679","VSA_EState3":"-12.35940511","VSA_EState4":"0.0","VSA_EState5":"-82.38099844","VSA_EState6":"-66.99707754","VSA_EState7":"-67.84194251","VSA_EState8":"-110.6958378","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1354,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7024,PEPTIDE7024,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7024","Ipc":"6.33e+56","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.13417777","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.13417777","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.62104845","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.743182835","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_2.2.4.1.1","PAMPA":"-6.85","PC1":"-2.831113585","PC2":"-5.322087151","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'dL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7024","TPSA":"253.04","T_PAMPA":"2.16","VSA_EState1":"773.8609843","VSA_EState10":"0.0","VSA_EState2":"153.3372276","VSA_EState3":"-15.18565802","VSA_EState4":"0.0","VSA_EState5":"-81.28559499","VSA_EState6":"-66.05394337","VSA_EState7":"-67.22692644","VSA_EState8":"-103.0294224","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.187888736"},"row_index":1355,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7025,PEPTIDE7025,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7025","Ipc":"5.52e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.30445839","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.30445839","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.641915797","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.855461439","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.2.4.3.1","PAMPA":"-6.44","PC1":"-2.918400012","PC2":"-5.226068633","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7025","TPSA":"244.25","T_PAMPA":"5.52","VSA_EState1":"794.4727602","VSA_EState10":"0.0","VSA_EState2":"151.4691679","VSA_EState3":"-12.35940511","VSA_EState4":"0.0","VSA_EState5":"-82.38099844","VSA_EState6":"-66.99707754","VSA_EState7":"-67.84194251","VSA_EState8":"-110.6958378","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1356,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.13e-16","BCUT2D_CHGLO":"-2.729037484","BCUT2D_LOGPHI":"-2.95e-16","BCUT2D_LOGPLOW":"-2.878853048","BCUT2D_MRHI":"-2.08e-16","BCUT2D_MRLOW":"-1.136062883","BCUT2D_MWHI":"5.56e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.086136254","BertzCT":"5643.16084","CHCl3_3DPSA":"167.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.375435544","Chi4v":"4.375435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"39.18675165","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.638888889","FpDensityMorgan2":"1.138888889","FpDensityMorgan3":"1.694444444","FractionCSP3":"0.807692308","H2O_3DPSA":"165.0","HELM":"PEPTIDE7026{[ac-].T.P.[Me_dL].[dL].[dL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE7026,PEPTIDE7026,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7026{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7026,PEPTIDE7026,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7026","Ipc":"5.52e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.30445839","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.30445839","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.641915797","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.855461439","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.2.4.4.1","PAMPA":"-6.09","PC1":"-2.918400012","PC2":"-5.226068633","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.09","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7026","TPSA":"244.25","T_PAMPA":"11.87","VSA_EState1":"794.4727602","VSA_EState10":"0.0","VSA_EState2":"151.4691679","VSA_EState3":"-12.35940511","VSA_EState4":"0.0","VSA_EState5":"-82.38099844","VSA_EState6":"-66.99707754","VSA_EState7":"-67.84194251","VSA_EState8":"-110.6958378","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1357,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7027,PEPTIDE7027,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7027","Ipc":"1.24e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.26812518","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.26812518","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.620182193","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.814016169","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_2.3.1.1.1","PAMPA":"-6.88","PC1":"-2.903951751","PC2":"-5.314872944","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.88","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'meL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7027","TPSA":"253.04","T_PAMPA":"2.05","VSA_EState1":"774.0631219","VSA_EState10":"0.0","VSA_EState2":"153.2397137","VSA_EState3":"-15.08810298","VSA_EState4":"0.0","VSA_EState5":"-81.31292471","VSA_EState6":"-66.05694312","VSA_EState7":"-67.27002015","VSA_EState8":"-103.1581781","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.187888736"},"row_index":1358,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7028,PEPTIDE7028,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7028","Ipc":"5.65e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.35521195","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.35521195","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.647981145","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.913266807","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.3.2.3.1","PAMPA":"-5.93","PC1":"-3.001210766","PC2":"-5.19730924","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'meL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7028","TPSA":"244.25","T_PAMPA":"16.69","VSA_EState1":"794.5564549","VSA_EState10":"0.0","VSA_EState2":"151.4666193","VSA_EState3":"-12.35681535","VSA_EState4":"0.0","VSA_EState5":"-82.40832816","VSA_EState6":"-67.00007729","VSA_EState7":"-67.88503622","VSA_EState8":"-110.7061505","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1359,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7029,PEPTIDE7029,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7029","Ipc":"5.65e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.35521195","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.35521195","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.647981145","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.913266807","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.3.2.4.1","PAMPA":"-5.93","PC1":"-3.001210766","PC2":"-5.19730924","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'meL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7029","TPSA":"244.25","T_PAMPA":"16.69","VSA_EState1":"794.5564549","VSA_EState10":"0.0","VSA_EState2":"151.4666193","VSA_EState3":"-12.35681535","VSA_EState4":"0.0","VSA_EState5":"-82.40832816","VSA_EState6":"-67.00007729","VSA_EState7":"-67.88503622","VSA_EState8":"-110.7061505","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1360,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.2e-16","BCUT2D_CHGLO":"-2.735864673","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.874744651","BCUT2D_MRHI":"-1.58e-16","BCUT2D_MRLOW":"-1.136339552","BCUT2D_MWHI":"2.82e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.09550184","BertzCT":"5643.16084","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.403386394","Chi4v":"4.403386394","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"43.29902732","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.65735545","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.638888889","FpDensityMorgan2":"1.111111111","FpDensityMorgan3":"1.638888889","FractionCSP3":"0.807692308","H2O_3DPSA":"193.0","HELM":"PEPTIDE7030{[ac-].T.P.[Me_dL].[dL].[meL].[Me_dL].A.L.[dP]}$PEPTIDE7030,PEPTIDE7030,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7030{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7030,PEPTIDE7030,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7030","Ipc":"1.3e+59","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.45084444","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.45084444","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.641915797","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.029641169","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.3.4.1.1","PAMPA":"-6.42","PC1":"-3.029926097","PC2":"-5.171704326","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.42","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'meL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7030","TPSA":"244.25","T_PAMPA":"5.74","VSA_EState1":"795.133484","VSA_EState10":"0.0","VSA_EState2":"151.1890194","VSA_EState3":"-12.09049553","VSA_EState4":"0.0","VSA_EState5":"-82.50763783","VSA_EState6":"-67.00539506","VSA_EState7":"-67.98689062","VSA_EState8":"-111.0654176","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1361,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7031,PEPTIDE7031,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7031","Ipc":"1.24e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.26812518","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.26812518","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.620182193","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.814016169","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_2.4.2.1.1","PAMPA":"-6.13","PC1":"-2.903951751","PC2":"-5.314872944","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'Me_dL', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7031","TPSA":"253.04","T_PAMPA":"10.8","VSA_EState1":"774.0631219","VSA_EState10":"0.0","VSA_EState2":"153.2397137","VSA_EState3":"-15.08810298","VSA_EState4":"0.0","VSA_EState5":"-81.31292471","VSA_EState6":"-66.05694312","VSA_EState7":"-67.27002015","VSA_EState8":"-103.1581781","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.187888736"},"row_index":1362,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7032,PEPTIDE7032,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7032","Ipc":"5.65e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.35521195","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.35521195","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.647981145","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.913266807","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.4.2.3.1","PAMPA":"-5.34","PC1":"-3.001210766","PC2":"-5.19730924","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'Me_dL', 'dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7032","TPSA":"244.25","T_PAMPA":"51.17","VSA_EState1":"794.5564549","VSA_EState10":"0.0","VSA_EState2":"151.4666193","VSA_EState3":"-12.35681535","VSA_EState4":"0.0","VSA_EState5":"-82.40832816","VSA_EState6":"-67.00007729","VSA_EState7":"-67.88503622","VSA_EState8":"-110.7061505","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1363,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7033,PEPTIDE7033,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7033","Ipc":"5.65e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.35521195","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.35521195","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.647981145","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.913266807","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.4.2.4.1","PAMPA":"-5.61","PC1":"-3.001210766","PC2":"-5.19730924","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.61","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'Me_dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 1.1616, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 20.31, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7033","TPSA":"244.25","T_PAMPA":"31.67","VSA_EState1":"794.5564549","VSA_EState10":"0.0","VSA_EState2":"151.4666193","VSA_EState3":"-12.35681535","VSA_EState4":"0.0","VSA_EState5":"-82.40832816","VSA_EState6":"-67.00007729","VSA_EState7":"-67.88503622","VSA_EState8":"-110.7061505","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1364,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.2e-16","BCUT2D_CHGLO":"-2.735864673","BCUT2D_LOGPHI":"-3.19e-16","BCUT2D_LOGPLOW":"-2.874744651","BCUT2D_MRHI":"-1.58e-16","BCUT2D_MRLOW":"-1.136339552","BCUT2D_MWHI":"2.82e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.09550184","BertzCT":"5643.16084","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.403386394","Chi4v":"4.403386394","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"43.29902732","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.65735545","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.638888889","FpDensityMorgan2":"1.111111111","FpDensityMorgan3":"1.638888889","FractionCSP3":"0.807692308","H2O_3DPSA":"164.0","HELM":"PEPTIDE7034{[ac-].T.P.[Me_dL].[dL].[Me_dL].[meL].[dA].L.[dP]}$PEPTIDE7034,PEPTIDE7034,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7034{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7034,PEPTIDE7034,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7034","Ipc":"1.3e+59","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.45084444","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.45084444","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.641915797","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.029641169","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.4.3.2.1","PAMPA":"-5.46","PC1":"-3.029926097","PC2":"-5.171704326","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'Me_dL', 'meL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7034","TPSA":"244.25","T_PAMPA":"41.6","VSA_EState1":"795.133484","VSA_EState10":"0.0","VSA_EState2":"151.1890194","VSA_EState3":"-12.09049553","VSA_EState4":"0.0","VSA_EState5":"-82.50763783","VSA_EState6":"-67.00539506","VSA_EState7":"-67.98689062","VSA_EState8":"-111.0654176","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1365,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7035,PEPTIDE7035,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7035","Ipc":"1.3e+59","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.45084444","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.45084444","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.641915797","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.029641169","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_2.4.4.1.1","PAMPA":"-6.4","PC1":"-3.029926097","PC2":"-5.171704326","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'dL', 'Me_dL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 0.8193999999999995, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7035","TPSA":"244.25","T_PAMPA":"5.97","VSA_EState1":"795.133484","VSA_EState10":"0.0","VSA_EState2":"151.1890194","VSA_EState3":"-12.09049553","VSA_EState4":"0.0","VSA_EState5":"-82.50763783","VSA_EState6":"-67.00539506","VSA_EState7":"-67.98689062","VSA_EState8":"-111.0654176","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1366,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.53e-16","BCUT2D_CHGLO":"-2.731080358","BCUT2D_LOGPHI":"-2.97e-16","BCUT2D_LOGPLOW":"-2.884485095","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.13623607","BCUT2D_MWHI":"5.42e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.019299918","BertzCT":"5531.252351","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.274662921","Chi4v":"4.274662921","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.32768041","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.647887324","FpDensityMorgan2":"1.14084507","FpDensityMorgan3":"1.690140845","FractionCSP3":"0.803921569","H2O_3DPSA":"176.0","HELM":"PEPTIDE7036{[ac-].T.P.[Me_dL].[meL].L.L.A.L.[dP]}$PEPTIDE7036,PEPTIDE7036,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7036{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7036,PEPTIDE7036,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7036","Ipc":"1.12e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.39680592","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.39680592","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.61780443","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.873153123","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_3.1.1.1.1","PAMPA":"-6.36","PC1":"-2.969860105","PC2":"-5.316172976","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'L', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7036","TPSA":"253.04","T_PAMPA":"6.58","VSA_EState1":"774.1350592","VSA_EState10":"0.0","VSA_EState2":"153.1687529","VSA_EState3":"-15.00437474","VSA_EState4":"0.0","VSA_EState5":"-81.2911686","VSA_EState6":"-66.05260185","VSA_EState7":"-67.31237537","VSA_EState8":"-103.2266249","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.187888736"},"row_index":1367,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7037,PEPTIDE7037,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7037","Ipc":"1.12e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.39680592","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.39680592","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.61780443","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.873153123","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_3.1.2.2.1","PAMPA":"-6.41","PC1":"-2.969860105","PC2":"-5.316172976","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'L', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7037","TPSA":"253.04","T_PAMPA":"5.87","VSA_EState1":"774.1350592","VSA_EState10":"0.0","VSA_EState2":"153.1687529","VSA_EState3":"-15.00437474","VSA_EState4":"0.0","VSA_EState5":"-81.2911686","VSA_EState6":"-66.05260185","VSA_EState7":"-67.31237537","VSA_EState8":"-103.2266249","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.187888736"},"row_index":1368,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.93e-16","BCUT2D_CHGLO":"-2.731596072","BCUT2D_LOGPHI":"-3.04e-16","BCUT2D_LOGPLOW":"-2.87938511","BCUT2D_MRHI":"-1.37e-16","BCUT2D_MRLOW":"-1.136237781","BCUT2D_MWHI":"3.71e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.087671704","BertzCT":"5643.16084","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.375435544","Chi4v":"4.375435544","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.638888889","FpDensityMorgan2":"1.138888889","FpDensityMorgan3":"1.694444444","FractionCSP3":"0.807692308","H2O_3DPSA":"149.0","HELM":"PEPTIDE7038{[ac-].T.P.[Me_dL].[meL].L.[dL].[Me_dA].L.[dP]}$PEPTIDE7038,PEPTIDE7038,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7038{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7038,PEPTIDE7038,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7038","Ipc":"4.64e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.44960751","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.44960751","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.658622062","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.928628329","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_3.1.2.4.1","PAMPA":"-5.88","PC1":"-3.0037886","PC2":"-5.208531946","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.88","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'L', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7038","TPSA":"244.25","T_PAMPA":"18.57","VSA_EState1":"794.5770375","VSA_EState10":"0.0","VSA_EState2":"151.4376766","VSA_EState3":"-12.31510529","VSA_EState4":"0.0","VSA_EState5":"-82.38657204","VSA_EState6":"-66.99573602","VSA_EState7":"-67.92739144","VSA_EState8":"-110.7232427","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1369,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7039,PEPTIDE7039,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"7039","Ipc":"1.0199999999999999e+60","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.53669429","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.53669429","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.673424061","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.027878967","MinPartialCharge":"-0.458374961","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L4_3.1.3.4.1","PAMPA":"-6.0","PC1":"-3.070136323","PC2":"-5.041602332","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'L', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 0.8193999999999995, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 29.1, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7039","TPSA":"235.46","T_PAMPA":"14.4","VSA_EState1":"815.779807","VSA_EState10":"0.0","VSA_EState2":"149.2819475","VSA_EState3":"-9.212463125","VSA_EState4":"0.0","VSA_EState5":"-83.58128516","VSA_EState6":"-67.94418796","VSA_EState7":"-68.64426191","VSA_EState8":"-118.7628897","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.254708547"},"row_index":1370,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7040,PEPTIDE7040,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7040","Ipc":"1.12e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.39680592","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.39680592","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.61780443","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.873153123","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_3.2.1.1.1","PAMPA":"-6.35","PC1":"-2.969860105","PC2":"-5.316172976","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'dL', 'L', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7040","TPSA":"253.04","T_PAMPA":"6.66","VSA_EState1":"774.1350592","VSA_EState10":"0.0","VSA_EState2":"153.1687529","VSA_EState3":"-15.00437474","VSA_EState4":"0.0","VSA_EState5":"-81.2911686","VSA_EState6":"-66.05260185","VSA_EState7":"-67.31237537","VSA_EState8":"-103.2266249","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.187888736"},"row_index":1371,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7041,PEPTIDE7041,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7041","Ipc":"1.6400000000000003e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.48389269","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.48389269","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.649312694","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.972403761","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_3.2.3.2.1","PAMPA":"-5.54","PC1":"-3.031043093","PC2":"-5.186055452","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'dL', 'meL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7041","TPSA":"244.25","T_PAMPA":"36.1","VSA_EState1":"795.0869783","VSA_EState10":"0.0","VSA_EState2":"151.2130238","VSA_EState3":"-12.10173257","VSA_EState4":"0.0","VSA_EState5":"-82.48588171","VSA_EState6":"-67.00105379","VSA_EState7":"-68.02924584","VSA_EState8":"-111.0154216","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1372,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.734402922","BCUT2D_LOGPHI":"-2.9e-16","BCUT2D_LOGPLOW":"-2.876415808","BCUT2D_MRHI":"-1.17e-16","BCUT2D_MRLOW":"-1.136303875","BCUT2D_MWHI":"3.46e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.093909009","BertzCT":"5643.16084","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.403386394","Chi4v":"4.403386394","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.638888889","FpDensityMorgan2":"1.111111111","FpDensityMorgan3":"1.638888889","FractionCSP3":"0.807692308","H2O_3DPSA":"180.0","HELM":"PEPTIDE7042{[ac-].T.P.[Me_dL].[meL].[dL].[Me_dL].[dA].L.[dP]}$PEPTIDE7042,PEPTIDE7042,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7042{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7042,PEPTIDE7042,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7042","Ipc":"1.6400000000000003e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.48389269","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.48389269","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.649312694","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.972403761","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_3.2.4.2.1","PAMPA":"-5.34","PC1":"-3.031043093","PC2":"-5.186055452","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'dL', 'Me_dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7042","TPSA":"244.25","T_PAMPA":"50.85","VSA_EState1":"795.0869783","VSA_EState10":"0.0","VSA_EState2":"151.2130238","VSA_EState3":"-12.10173257","VSA_EState4":"0.0","VSA_EState5":"-82.48588171","VSA_EState6":"-67.00105379","VSA_EState7":"-68.02924584","VSA_EState8":"-111.0154216","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1373,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.738876591","BCUT2D_LOGPHI":"-2.96e-16","BCUT2D_LOGPLOW":"-2.877888627","BCUT2D_MRHI":"-1.63e-16","BCUT2D_MRLOW":"-1.136448336","BCUT2D_MWHI":"4.12e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.099261885","BertzCT":"5643.16084","CHCl3_3DPSA":"181.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.403386394","Chi4v":"4.403386394","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"46.04054444","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"80.91583834","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.638888889","FpDensityMorgan2":"1.125","FpDensityMorgan3":"1.652777778","FractionCSP3":"0.807692308","H2O_3DPSA":"172.0","HELM":"PEPTIDE7043{[ac-].T.P.[Me_dL].[meL].[meL].L.[dA].L.[dP]}$PEPTIDE7043,PEPTIDE7043,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7043{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7043,PEPTIDE7043,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7043","Ipc":"3.38e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.58479184","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.58479184","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.638671777","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.088778123","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_3.3.1.2.1","PAMPA":"-6.37","PC1":"-3.114997585","PC2":"-5.158522105","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.37","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'meL', 'L', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7043","TPSA":"244.25","T_PAMPA":"6.43","VSA_EState1":"795.4075589","VSA_EState10":"0.0","VSA_EState2":"151.0205446","VSA_EState3":"-11.90921225","VSA_EState4":"0.0","VSA_EState5":"-82.51321144","VSA_EState6":"-67.00405354","VSA_EState7":"-68.07233954","VSA_EState8":"-111.2626201","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1374,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.11e-16","BCUT2D_CHGLO":"-2.743098583","BCUT2D_LOGPHI":"-3.01e-16","BCUT2D_LOGPLOW":"-2.870305908","BCUT2D_MRHI":"-1.74e-16","BCUT2D_MRLOW":"-1.136545564","BCUT2D_MWHI":"4.61e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.175061332","BertzCT":"5755.362918","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.532109867","Chi4v":"4.532109867","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.630136986","FpDensityMorgan2":"1.082191781","FpDensityMorgan3":"1.547945205","FractionCSP3":"0.811320755","H2O_3DPSA":"163.0","HELM":"PEPTIDE7044{[ac-].T.P.[Me_dL].[meL].[meL].[meL].[dA].L.[dP]}$PEPTIDE7044,PEPTIDE7044,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7044{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7044,PEPTIDE7044,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"7044","Ipc":"2.7900000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.75507245","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.75507245","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.670180041","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.188028761","MinPartialCharge":"-0.458374961","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L4_3.3.3.2.1","PAMPA":"-5.11","PC1":"-3.217447335","PC2":"-5.02908051","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'meL', 'meL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7044","TPSA":"235.46","T_PAMPA":"70.46","VSA_EState1":"816.6103283","VSA_EState10":"0.0","VSA_EState2":"148.8648156","VSA_EState3":"-8.806570079","VSA_EState4":"0.0","VSA_EState5":"-83.70792455","VSA_EState6":"-67.95250548","VSA_EState7":"-68.78921001","VSA_EState8":"-119.3022671","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.254708547"},"row_index":1375,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.03e-16","BCUT2D_CHGLO":"-2.744343825","BCUT2D_LOGPHI":"-3.45e-16","BCUT2D_LOGPLOW":"-2.865164272","BCUT2D_MRHI":"-1.96e-16","BCUT2D_MRLOW":"-1.136550334","BCUT2D_MWHI":"3.6e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.244983983","BertzCT":"5817.853759","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.63288249","Chi4v":"4.63288249","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.58761884","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.621621622","FpDensityMorgan2":"1.040540541","FpDensityMorgan3":"1.459459459","FractionCSP3":"0.814814815","H2O_3DPSA":"163.0","HELM":"PEPTIDE7045{[ac-].T.P.[Me_dL].[meL].[meL].[meL].[meA].L.[dP]}$PEPTIDE7045,PEPTIDE7045,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7045{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7045,PEPTIDE7045,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7045","Ipc":"3.35e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.84215923","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.84215923","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.694291408","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.254316977","MinPartialCharge":"-0.458374961","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L4_3.3.3.3.1","PAMPA":"-5.31","PC1":"-3.29248505","PC2":"-4.903060958","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'meL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7045","TPSA":"226.67","T_PAMPA":"53.59","VSA_EState1":"837.4355644","VSA_EState10":"0.0","VSA_EState2":"146.8287045","VSA_EState3":"-5.812265915","VSA_EState4":"0.0","VSA_EState5":"-84.803328","VSA_EState6":"-68.89563965","VSA_EState7":"-69.40422608","VSA_EState8":"-127.1821426","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285746437"},"row_index":1376,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.11e-16","BCUT2D_CHGLO":"-2.743098583","BCUT2D_LOGPHI":"-3.01e-16","BCUT2D_LOGPLOW":"-2.870305908","BCUT2D_MRHI":"-1.74e-16","BCUT2D_MRLOW":"-1.136545564","BCUT2D_MWHI":"4.61e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.175061332","BertzCT":"5755.362918","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"134.1767619","Chi0n":"126.0156536","Chi0v":"35.01565355","Chi1":"69.73423355","Chi1n":"62.90769368","Chi1v":"17.56605289","Chi2n":"12.17395613","Chi2v":"12.17395613","Chi3n":"7.338247245","Chi3v":"7.338247245","Chi4n":"4.532109867","Chi4v":"4.532109867","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.5016086","EState_VSA10":"44.62870236","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1029.683805","FpDensityMorgan1":"0.630136986","FpDensityMorgan2":"1.082191781","FpDensityMorgan3":"1.547945205","FractionCSP3":"0.811320755","H2O_3DPSA":"155.0","HELM":"PEPTIDE7046{[ac-].T.P.[Me_dL].[meL].[meL].[Me_dL].A.L.[dP]}$PEPTIDE7046,PEPTIDE7046,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7046{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7046,PEPTIDE7046,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"7046","Ipc":"2.7900000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.75507245","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.75507245","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.670180041","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.188028761","MinPartialCharge":"-0.458374961","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L4_3.3.4.1.1","PAMPA":"-5.06","PC1":"-3.217447335","PC2":"-5.02908051","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'meL', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7046","TPSA":"235.46","T_PAMPA":"74.55","VSA_EState1":"816.6103283","VSA_EState10":"0.0","VSA_EState2":"148.8648156","VSA_EState3":"-8.806570079","VSA_EState4":"0.0","VSA_EState5":"-83.70792455","VSA_EState6":"-67.95250548","VSA_EState7":"-68.78921001","VSA_EState8":"-119.3022671","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.254708547"},"row_index":1377,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.03e-16","BCUT2D_CHGLO":"-2.744343825","BCUT2D_LOGPHI":"-3.45e-16","BCUT2D_LOGPLOW":"-2.865164272","BCUT2D_MRHI":"-1.96e-16","BCUT2D_MRLOW":"-1.136550334","BCUT2D_MWHI":"3.6e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.244983983","BertzCT":"5817.853759","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.63288249","Chi4v":"4.63288249","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.58761884","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.621621622","FpDensityMorgan2":"1.040540541","FpDensityMorgan3":"1.459459459","FractionCSP3":"0.814814815","H2O_3DPSA":"168.0","HELM":"PEPTIDE7047{[ac-].T.P.[Me_dL].[meL].[meL].[Me_dL].[meA].L.[dP]}$PEPTIDE7047,PEPTIDE7047,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7047{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7047,PEPTIDE7047,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7047","Ipc":"3.35e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.84215923","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.84215923","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.694291408","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.254316977","MinPartialCharge":"-0.458374961","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L4_3.3.4.3.1","PAMPA":"-5.18","PC1":"-3.29248505","PC2":"-4.903060958","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'meL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7047","TPSA":"226.67","T_PAMPA":"64.31","VSA_EState1":"837.4355644","VSA_EState10":"0.0","VSA_EState2":"146.8287045","VSA_EState3":"-5.812265915","VSA_EState4":"0.0","VSA_EState5":"-84.803328","VSA_EState6":"-68.89563965","VSA_EState7":"-69.40422608","VSA_EState8":"-127.1821426","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285746437"},"row_index":1378,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.03e-16","BCUT2D_CHGLO":"-2.744343825","BCUT2D_LOGPHI":"-3.45e-16","BCUT2D_LOGPLOW":"-2.865164272","BCUT2D_MRHI":"-1.96e-16","BCUT2D_MRLOW":"-1.136550334","BCUT2D_MWHI":"3.6e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.244983983","BertzCT":"5817.853759","CHCl3_3DPSA":"143.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.63288249","Chi4v":"4.63288249","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.58761884","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.621621622","FpDensityMorgan2":"1.040540541","FpDensityMorgan3":"1.459459459","FractionCSP3":"0.814814815","H2O_3DPSA":"139.0","HELM":"PEPTIDE7048{[ac-].T.P.[Me_dL].[meL].[meL].[Me_dL].[Me_dA].L.[dP]}$PEPTIDE7048,PEPTIDE7048,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7048{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7048,PEPTIDE7048,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7048","Ipc":"3.35e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.84215923","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.84215923","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.694291408","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.254316977","MinPartialCharge":"-0.458374961","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L4_3.3.4.4.1","PAMPA":"-5.1","PC1":"-3.29248505","PC2":"-4.903060958","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7048","TPSA":"226.67","T_PAMPA":"71.32","VSA_EState1":"837.4355644","VSA_EState10":"0.0","VSA_EState2":"146.8287045","VSA_EState3":"-5.812265915","VSA_EState4":"0.0","VSA_EState5":"-84.803328","VSA_EState6":"-68.89563965","VSA_EState7":"-69.40422608","VSA_EState8":"-127.1821426","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285746437"},"row_index":1379,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7049,PEPTIDE7049,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7049","Ipc":"3.35e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.84215923","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.84215923","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.694291408","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.254316977","MinPartialCharge":"-0.458374961","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L4_3.4.3.3.1","PAMPA":"-5.54","PC1":"-3.29248505","PC2":"-4.903060958","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7049","TPSA":"226.67","T_PAMPA":"35.94","VSA_EState1":"837.4355644","VSA_EState10":"0.0","VSA_EState2":"146.8287045","VSA_EState3":"-5.812265915","VSA_EState4":"0.0","VSA_EState5":"-84.803328","VSA_EState6":"-68.89563965","VSA_EState7":"-69.40422608","VSA_EState8":"-127.1821426","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285746437"},"row_index":1380,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.03e-16","BCUT2D_CHGLO":"-2.744343825","BCUT2D_LOGPHI":"-3.45e-16","BCUT2D_LOGPLOW":"-2.865164272","BCUT2D_MRHI":"-1.96e-16","BCUT2D_MRLOW":"-1.136550334","BCUT2D_MWHI":"3.6e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.244983983","BertzCT":"5817.853759","CHCl3_3DPSA":"151.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.63288249","Chi4v":"4.63288249","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.58761884","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.621621622","FpDensityMorgan2":"1.040540541","FpDensityMorgan3":"1.459459459","FractionCSP3":"0.814814815","H2O_3DPSA":"148.0","HELM":"PEPTIDE7050{[ac-].T.P.[Me_dL].[meL].[Me_dL].[meL].[Me_dA].L.[dP]}$PEPTIDE7050,PEPTIDE7050,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7050{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7050,PEPTIDE7050,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7050","Ipc":"3.35e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.84215923","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.84215923","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.694291408","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.254316977","MinPartialCharge":"-0.458374961","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L4_3.4.3.4.1","PAMPA":"-5.1","PC1":"-3.29248505","PC2":"-4.903060958","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'Me_dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7050","TPSA":"226.67","T_PAMPA":"71.09","VSA_EState1":"837.4355644","VSA_EState10":"0.0","VSA_EState2":"146.8287045","VSA_EState3":"-5.812265915","VSA_EState4":"0.0","VSA_EState5":"-84.803328","VSA_EState6":"-68.89563965","VSA_EState7":"-69.40422608","VSA_EState8":"-127.1821426","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285746437"},"row_index":1381,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7051,PEPTIDE7051,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7051","Ipc":"3.35e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.84215923","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.84215923","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.694291408","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.254316977","MinPartialCharge":"-0.458374961","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L4_3.4.4.4.1","PAMPA":"-4.98","PC1":"-3.29248505","PC2":"-4.903060958","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-4.98","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'meL', 'Me_dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7051","TPSA":"226.67","T_PAMPA":"80.25","VSA_EState1":"837.4355644","VSA_EState10":"0.0","VSA_EState2":"146.8287045","VSA_EState3":"-5.812265915","VSA_EState4":"0.0","VSA_EState5":"-84.803328","VSA_EState6":"-68.89563965","VSA_EState7":"-69.40422608","VSA_EState8":"-127.1821426","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285746437"},"row_index":1382,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.53e-16","BCUT2D_CHGLO":"-2.731080358","BCUT2D_LOGPHI":"-2.97e-16","BCUT2D_LOGPLOW":"-2.884485095","BCUT2D_MRHI":"-1.19e-16","BCUT2D_MRLOW":"-1.13623607","BCUT2D_MWHI":"5.42e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.019299918","BertzCT":"5531.252351","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.274662921","Chi4v":"4.274662921","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.32768041","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.647887324","FpDensityMorgan2":"1.14084507","FpDensityMorgan3":"1.690140845","FractionCSP3":"0.803921569","H2O_3DPSA":"155.0","HELM":"PEPTIDE7052{[ac-].T.P.[Me_dL].[Me_dL].L.[dL].[dA].L.[dP]}$PEPTIDE7052,PEPTIDE7052,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7052{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7052,PEPTIDE7052,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7052","Ipc":"1.12e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.39680592","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.39680592","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.61780443","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.873153123","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_4.1.2.2.1","PAMPA":"-6.18","PC1":"-2.969860105","PC2":"-5.316172976","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'L', 'dL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7052","TPSA":"253.04","T_PAMPA":"9.67","VSA_EState1":"774.1350592","VSA_EState10":"0.0","VSA_EState2":"153.1687529","VSA_EState3":"-15.00437474","VSA_EState4":"0.0","VSA_EState5":"-81.2911686","VSA_EState6":"-66.05260185","VSA_EState7":"-67.31237537","VSA_EState8":"-103.2266249","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.187888736"},"row_index":1383,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7053,PEPTIDE7053,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7053","Ipc":"1.6400000000000003e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.48389269","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.48389269","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.649312694","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.972403761","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_4.1.3.1.1","PAMPA":"-5.02","PC1":"-3.031043093","PC2":"-5.186055452","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.02","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'L', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7053","TPSA":"244.25","T_PAMPA":"77.55","VSA_EState1":"795.0869783","VSA_EState10":"0.0","VSA_EState2":"151.2130238","VSA_EState3":"-12.10173257","VSA_EState4":"0.0","VSA_EState5":"-82.48588171","VSA_EState6":"-67.00105379","VSA_EState7":"-68.02924584","VSA_EState8":"-111.0154216","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1384,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.734402922","BCUT2D_LOGPHI":"-2.9e-16","BCUT2D_LOGPLOW":"-2.876415808","BCUT2D_MRHI":"-1.17e-16","BCUT2D_MRLOW":"-1.136303875","BCUT2D_MWHI":"3.46e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.093909009","BertzCT":"5643.16084","CHCl3_3DPSA":"179.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.403386394","Chi4v":"4.403386394","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.638888889","FpDensityMorgan2":"1.111111111","FpDensityMorgan3":"1.638888889","FractionCSP3":"0.807692308","H2O_3DPSA":"170.0","HELM":"PEPTIDE7054{[ac-].T.P.[Me_dL].[Me_dL].L.[meL].[dA].L.[dP]}$PEPTIDE7054,PEPTIDE7054,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7054{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7054,PEPTIDE7054,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7054","Ipc":"1.6400000000000003e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.48389269","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.48389269","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.649312694","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.972403761","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_4.1.3.2.1","PAMPA":"-5.32","PC1":"-3.031043093","PC2":"-5.186055452","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'L', 'meL', 'dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7054","TPSA":"244.25","T_PAMPA":"52.54","VSA_EState1":"795.0869783","VSA_EState10":"0.0","VSA_EState2":"151.2130238","VSA_EState3":"-12.10173257","VSA_EState4":"0.0","VSA_EState5":"-82.48588171","VSA_EState6":"-67.00105379","VSA_EState7":"-68.02924584","VSA_EState8":"-111.0154216","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1385,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7055,PEPTIDE7055,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7055","Ipc":"1.6400000000000003e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.48389269","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.48389269","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.649312694","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.972403761","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_4.1.4.1.1","PAMPA":"-5.91","PC1":"-3.031043093","PC2":"-5.186055452","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.91","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'L', 'Me_dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7056,PEPTIDE7056,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7056","Ipc":"1.12e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.39680592","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.39680592","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.61780443","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.873153123","MinPartialCharge":"-0.458374961","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L4_4.2.2.1.1","PAMPA":"-6.64","PC1":"-2.969860105","PC2":"-5.316172976","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'dL', 'dL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 29.1, 29.1, 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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7057,PEPTIDE7057,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7057","Ipc":"4.64e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.44960751","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.44960751","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.658622062","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.928628329","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_4.2.2.4.1","PAMPA":"-6.72","PC1":"-3.0037886","PC2":"-5.208531946","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'dL', 'dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7057","TPSA":"244.25","T_PAMPA":"2.89","VSA_EState1":"794.5770375","VSA_EState10":"0.0","VSA_EState2":"151.4376766","VSA_EState3":"-12.31510529","VSA_EState4":"0.0","VSA_EState5":"-82.38657204","VSA_EState6":"-66.99573602","VSA_EState7":"-67.92739144","VSA_EState8":"-110.7232427","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1388,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.05e-16","BCUT2D_CHGLO":"-2.734402922","BCUT2D_LOGPHI":"-2.9e-16","BCUT2D_LOGPLOW":"-2.876415808","BCUT2D_MRHI":"-1.17e-16","BCUT2D_MRLOW":"-1.136303875","BCUT2D_MWHI":"3.46e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.093909009","BertzCT":"5643.16084","CHCl3_3DPSA":"170.0","Caco2":"","Chi0":"131.6767619","Chi0n":"123.5156536","Chi0v":"34.51565355","Chi1":"68.52290868","Chi1n":"61.63130047","Chi1v":"17.34244609","Chi2n":"11.95034933","Chi2v":"11.95034933","Chi3n":"7.1248986","Chi3v":"7.1248986","Chi4n":"4.403386394","Chi4v":"4.403386394","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"374.9356853","EState_VSA10":"41.92826877","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"85.028114","ExactMolWt":"1015.668155","FpDensityMorgan1":"0.638888889","FpDensityMorgan2":"1.111111111","FpDensityMorgan3":"1.638888889","FractionCSP3":"0.807692308","H2O_3DPSA":"173.0","HELM":"PEPTIDE7058{[ac-].T.P.[Me_dL].[Me_dL].[dL].[meL].A.L.[dP]}$PEPTIDE7058,PEPTIDE7058,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7058{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7058,PEPTIDE7058,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7058","Ipc":"1.6400000000000003e+58","Kappa1":"11.57692411","Kappa2":"27.12158022","Kappa3":"16.35422301","LabuteASA":"553.3357898","MDCK":"","MaxAbsEStateIndex":"17.48389269","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.48389269","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.649312694","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-7.972403761","MinPartialCharge":"-0.458374961","MolLogP":"2.6042","MolMR":"271.0438","MolWt":"1016.336","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"4","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"4","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"408","Original_Name_in_Source_Literature":"L4_4.2.3.1.1","PAMPA":"-6.47","PC1":"-3.031043093","PC2":"-5.186055452","PEOE_VSA1":"50.47566502","PEOE_VSA10":"60.24105024","PEOE_VSA11":"5.647368313","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"143.5799839","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8440804","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.73880207","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'dL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 0.8193999999999995, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 29.1, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"177.7957218","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"262.9453989","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7058","TPSA":"244.25","T_PAMPA":"5.14","VSA_EState1":"795.0869783","VSA_EState10":"0.0","VSA_EState2":"151.2130238","VSA_EState3":"-12.10173257","VSA_EState4":"0.0","VSA_EState5":"-82.48588171","VSA_EState6":"-67.00105379","VSA_EState7":"-68.02924584","VSA_EState8":"-111.0154216","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.21939781"},"row_index":1389,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/A/\">A</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7059,PEPTIDE7059,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"7059","Ipc":"2.7900000000000003e+59","Kappa1":"11.66295454","Kappa2":"27.29704815","Kappa3":"16.34493584","LabuteASA":"562.6625877","MDCK":"","MaxAbsEStateIndex":"17.75507245","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.75507245","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.670180041","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.188028761","MinPartialCharge":"-0.458374961","MolLogP":"2.9464","MolMR":"275.6711","MolWt":"1030.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"3","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"3","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"414","Original_Name_in_Source_Literature":"L4_4.3.3.1.1","PAMPA":"-5.94","PC1":"-3.217447335","PC2":"-5.02908051","PEOE_VSA1":"50.0657614","PEOE_VSA10":"60.24105024","PEOE_VSA11":"4.235526235","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"154.6680865","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.544514","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"45.32889844","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"40.89702697","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'meL', 'meL', 'A', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, -0.2068000000000003, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"189.6714584","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"267.0576746","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7059","TPSA":"235.46","T_PAMPA":"16.25","VSA_EState1":"816.6103283","VSA_EState10":"0.0","VSA_EState2":"148.8648156","VSA_EState3":"-8.806570079","VSA_EState4":"0.0","VSA_EState5":"-83.70792455","VSA_EState6":"-67.95250548","VSA_EState7":"-68.78921001","VSA_EState8":"-119.3022671","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.254708547"},"row_index":1390,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.03e-16","BCUT2D_CHGLO":"-2.744343825","BCUT2D_LOGPHI":"-3.45e-16","BCUT2D_LOGPLOW":"-2.865164272","BCUT2D_MRHI":"-1.96e-16","BCUT2D_MRLOW":"-1.136550334","BCUT2D_MWHI":"3.6e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.244983983","BertzCT":"5817.853759","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.63288249","Chi4v":"4.63288249","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.58761884","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.621621622","FpDensityMorgan2":"1.040540541","FpDensityMorgan3":"1.459459459","FractionCSP3":"0.814814815","H2O_3DPSA":"159.0","HELM":"PEPTIDE7060{[ac-].T.P.[Me_dL].[Me_dL].[meL].[meL].[meA].L.[dP]}$PEPTIDE7060,PEPTIDE7060,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7060{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7060,PEPTIDE7060,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7060","Ipc":"3.35e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.84215923","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.84215923","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.694291408","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.254316977","MinPartialCharge":"-0.458374961","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L4_4.3.3.3.1","PAMPA":"-5.47","PC1":"-3.29248505","PC2":"-4.903060958","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'meL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7060","TPSA":"226.67","T_PAMPA":"41.2","VSA_EState1":"837.4355644","VSA_EState10":"0.0","VSA_EState2":"146.8287045","VSA_EState3":"-5.812265915","VSA_EState4":"0.0","VSA_EState5":"-84.803328","VSA_EState6":"-68.89563965","VSA_EState7":"-69.40422608","VSA_EState8":"-127.1821426","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285746437"},"row_index":1391,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.03e-16","BCUT2D_CHGLO":"-2.744343825","BCUT2D_LOGPHI":"-3.45e-16","BCUT2D_LOGPLOW":"-2.865164272","BCUT2D_MRHI":"-1.96e-16","BCUT2D_MRLOW":"-1.136550334","BCUT2D_MWHI":"3.6e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.244983983","BertzCT":"5817.853759","CHCl3_3DPSA":"138.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.63288249","Chi4v":"4.63288249","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.58761884","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.621621622","FpDensityMorgan2":"1.040540541","FpDensityMorgan3":"1.459459459","FractionCSP3":"0.814814815","H2O_3DPSA":"140.0","HELM":"PEPTIDE7061{[ac-].T.P.[Me_dL].[Me_dL].[meL].[meL].[Me_dA].L.[dP]}$PEPTIDE7061,PEPTIDE7061,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7061{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7061,PEPTIDE7061,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7061","Ipc":"3.35e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.84215923","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.84215923","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.694291408","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.254316977","MinPartialCharge":"-0.458374961","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L4_4.3.3.4.1","PAMPA":"-5.38","PC1":"-3.29248505","PC2":"-4.903060958","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.38","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'meL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7061","TPSA":"226.67","T_PAMPA":"47.8","VSA_EState1":"837.4355644","VSA_EState10":"0.0","VSA_EState2":"146.8287045","VSA_EState3":"-5.812265915","VSA_EState4":"0.0","VSA_EState5":"-84.803328","VSA_EState6":"-68.89563965","VSA_EState7":"-69.40422608","VSA_EState8":"-127.1821426","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285746437"},"row_index":1392,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.03e-16","BCUT2D_CHGLO":"-2.744343825","BCUT2D_LOGPHI":"-3.45e-16","BCUT2D_LOGPLOW":"-2.865164272","BCUT2D_MRHI":"-1.96e-16","BCUT2D_MRLOW":"-1.136550334","BCUT2D_MWHI":"3.6e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.244983983","BertzCT":"5817.853759","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.63288249","Chi4v":"4.63288249","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.58761884","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.621621622","FpDensityMorgan2":"1.040540541","FpDensityMorgan3":"1.459459459","FractionCSP3":"0.814814815","H2O_3DPSA":"128.0","HELM":"PEPTIDE7062{[ac-].T.P.[Me_dL].[Me_dL].[meL].[Me_dL].[meA].L.[dP]}$PEPTIDE7062,PEPTIDE7062,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7062{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7062,PEPTIDE7062,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7062","Ipc":"3.35e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.84215923","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.84215923","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.694291408","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.254316977","MinPartialCharge":"-0.458374961","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L4_4.3.4.3.1","PAMPA":"-5.3","PC1":"-3.29248505","PC2":"-4.903060958","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'meL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7062","TPSA":"226.67","T_PAMPA":"53.74","VSA_EState1":"837.4355644","VSA_EState10":"0.0","VSA_EState2":"146.8287045","VSA_EState3":"-5.812265915","VSA_EState4":"0.0","VSA_EState5":"-84.803328","VSA_EState6":"-68.89563965","VSA_EState7":"-69.40422608","VSA_EState8":"-127.1821426","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285746437"},"row_index":1393,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7063,PEPTIDE7063,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7063","Ipc":"3.35e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.84215923","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.84215923","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.694291408","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.254316977","MinPartialCharge":"-0.458374961","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L4_4.3.4.4.1","PAMPA":"-5.29","PC1":"-3.29248505","PC2":"-4.903060958","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'meL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7063","TPSA":"226.67","T_PAMPA":"54.63","VSA_EState1":"837.4355644","VSA_EState10":"0.0","VSA_EState2":"146.8287045","VSA_EState3":"-5.812265915","VSA_EState4":"0.0","VSA_EState5":"-84.803328","VSA_EState6":"-68.89563965","VSA_EState7":"-69.40422608","VSA_EState8":"-127.1821426","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285746437"},"row_index":1394,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.03e-16","BCUT2D_CHGLO":"-2.744343825","BCUT2D_LOGPHI":"-3.45e-16","BCUT2D_LOGPLOW":"-2.865164272","BCUT2D_MRHI":"-1.96e-16","BCUT2D_MRLOW":"-1.136550334","BCUT2D_MWHI":"3.6e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.244983983","BertzCT":"5817.853759","CHCl3_3DPSA":"126.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.63288249","Chi4v":"4.63288249","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.58761884","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.621621622","FpDensityMorgan2":"1.040540541","FpDensityMorgan3":"1.459459459","FractionCSP3":"0.814814815","H2O_3DPSA":"129.0","HELM":"PEPTIDE7064{[ac-].T.P.[Me_dL].[Me_dL].[Me_dL].[meL].[meA].L.[dP]}$PEPTIDE7064,PEPTIDE7064,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7064{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7064,PEPTIDE7064,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7064","Ipc":"3.35e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.84215923","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.84215923","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.694291408","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.254316977","MinPartialCharge":"-0.458374961","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L4_4.4.3.3.1","PAMPA":"-5.8","PC1":"-3.29248505","PC2":"-4.903060958","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.8","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'Me_dL', 'meL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7064","TPSA":"226.67","T_PAMPA":"21.65","VSA_EState1":"837.4355644","VSA_EState10":"0.0","VSA_EState2":"146.8287045","VSA_EState3":"-5.812265915","VSA_EState4":"0.0","VSA_EState5":"-84.803328","VSA_EState6":"-68.89563965","VSA_EState7":"-69.40422608","VSA_EState8":"-127.1821426","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285746437"},"row_index":1395,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meL/\">[meL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7065,PEPTIDE7065,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7065","Ipc":"3.35e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.84215923","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.84215923","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.694291408","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.254316977","MinPartialCharge":"-0.458374961","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L4_4.4.3.4.1","PAMPA":"-5.47","PC1":"-3.29248505","PC2":"-4.903060958","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'Me_dL', 'meL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7065","TPSA":"226.67","T_PAMPA":"41.01","VSA_EState1":"837.4355644","VSA_EState10":"0.0","VSA_EState2":"146.8287045","VSA_EState3":"-5.812265915","VSA_EState4":"0.0","VSA_EState5":"-84.803328","VSA_EState6":"-68.89563965","VSA_EState7":"-69.40422608","VSA_EState8":"-127.1821426","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285746437"},"row_index":1396,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.03e-16","BCUT2D_CHGLO":"-2.744343825","BCUT2D_LOGPHI":"-3.45e-16","BCUT2D_LOGPLOW":"-2.865164272","BCUT2D_MRHI":"-1.96e-16","BCUT2D_MRLOW":"-1.136550334","BCUT2D_MWHI":"3.6e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.244983983","BertzCT":"5817.853759","CHCl3_3DPSA":"171.0","Caco2":"","Chi0":"136.6767619","Chi0n":"128.5156536","Chi0v":"35.51565355","Chi1":"70.94555841","Chi1n":"64.18408688","Chi1v":"17.78965969","Chi2n":"12.39756293","Chi2v":"12.39756293","Chi3n":"7.55159589","Chi3v":"7.55159589","Chi4n":"4.63288249","Chi4v":"4.63288249","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.0675319","EState_VSA10":"44.58761884","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.76963112","ExactMolWt":"1043.699455","FpDensityMorgan1":"0.621621622","FpDensityMorgan2":"1.040540541","FpDensityMorgan3":"1.459459459","FractionCSP3":"0.814814815","H2O_3DPSA":"174.0","HELM":"PEPTIDE7066{[ac-].T.P.[Me_dL].[Me_dL].[Me_dL].[Me_dL].[meA].L.[dP]}$PEPTIDE7066,PEPTIDE7066,2:R3-10:R2$$$","HELM_URL":"PEPTIDE7066{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/meA/\">[meA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7066,PEPTIDE7066,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7066","Ipc":"3.35e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.84215923","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.84215923","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.694291408","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.254316977","MinPartialCharge":"-0.458374961","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L4_4.4.4.3.1","PAMPA":"-5.4","PC1":"-3.29248505","PC2":"-4.903060958","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'Me_dL', 'Me_dL', 'meA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7066","TPSA":"226.67","T_PAMPA":"46.21","VSA_EState1":"837.4355644","VSA_EState10":"0.0","VSA_EState2":"146.8287045","VSA_EState3":"-5.812265915","VSA_EState4":"0.0","VSA_EState5":"-84.803328","VSA_EState6":"-68.89563965","VSA_EState7":"-69.40422608","VSA_EState8":"-127.1821426","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285746437"},"row_index":1397,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dP/\">[dP]</a>}$PEPTIDE7067,PEPTIDE7067,2:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7067","Ipc":"3.35e+61","Kappa1":"11.74996886","Kappa2":"27.47558659","Kappa3":"15.8679704","LabuteASA":"571.9893857","MDCK":"","MaxAbsEStateIndex":"17.84215923","MaxAbsPartialCharge":"0.458374961","MaxEStateIndex":"17.84215923","MaxPartialCharge":"0.328708837","MinAbsEStateIndex":"2.694291408","MinAbsPartialCharge":"0.328708837","MinEStateIndex":"-8.254316977","MinPartialCharge":"-0.458374961","MolLogP":"3.2886","MolMR":"280.2984","MolWt":"1044.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"9","NHOHCount":"2","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"2","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"L4_4.4.4.4.1","PAMPA":"-5.1","PC1":"-3.29248505","PC2":"-4.903060958","PEOE_VSA1":"49.65585778","PEOE_VSA10":"60.24105024","PEOE_VSA11":"2.823684157","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"165.756189","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.1","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O[C@@H]1C","SMR_VSA1":"180.2449476","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"44.91899482","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"47.87285387","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'T', 'P', 'Me_dL', 'Me_dL', 'Me_dL', 'Me_dL', 'Me_dA', 'L', 'dP']","Sequence_LogP":"[0.2052, -0.1918000000000002, 0.2794999999999998, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 38.33, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 29.1, 20.31]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"201.5471951","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"271.1699502","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7067","TPSA":"226.67","T_PAMPA":"71.19","VSA_EState1":"837.4355644","VSA_EState10":"0.0","VSA_EState2":"146.8287045","VSA_EState3":"-5.812265915","VSA_EState4":"0.0","VSA_EState5":"-84.803328","VSA_EState6":"-68.89563965","VSA_EState7":"-69.40422608","VSA_EState8":"-127.1821426","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"7","fr_NH1":"2","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"5","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285746437"},"row_index":1398,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.72e-16","BCUT2D_CHGLO":"-2.701587512","BCUT2D_LOGPHI":"-1.84e-16","BCUT2D_LOGPLOW":"-2.896144097","BCUT2D_MRHI":"-1.38e-17","BCUT2D_MRLOW":"-1.134986284","BCUT2D_MWHI":"1.45e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.106349687","BertzCT":"5392.511707","CHCl3_3DPSA":"212.0","Caco2":"","Chi0":"119.1408635","Chi0n":"110.5156536","Chi0v":"33.51565355","Chi1":"63.2370103","Chi1n":"55.35490727","Chi1v":"17.11883929","Chi2n":"11.60174253","Chi2v":"11.60174253","Chi3n":"7.161549956","Chi3v":"7.161549956","Chi4n":"4.269457823","Chi4v":"4.269457823","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"359.0558655","EState_VSA10":"32.3740424","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"78.17432122","ExactMolWt":"979.5742543","FpDensityMorgan1":"0.885714286","FpDensityMorgan2":"1.571428571","FpDensityMorgan3":"2.242857143","FractionCSP3":"0.68","H2O_3DPSA":"209.0","HELM":"PEPTIDE7068{[ac-].P.[Me_dL].T.[dF].[Abu].[dAbu].[Me_dA].L.P}$PEPTIDE7068,PEPTIDE7068,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7068{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7068,PEPTIDE7068,4:R3-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"7068","Ipc":"6.840000000000001e+50","Kappa1":"12.21720591","Kappa2":"25.68170177","Kappa3":"14.49310061","LabuteASA":"520.4617862","MDCK":"","MaxAbsEStateIndex":"17.14807445","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.14807445","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.942191802","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.707455688","MinPartialCharge":"-0.458375098","MolLogP":"1.1864","MolMR":"258.7795","MolWt":"980.218","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"388","Original_Name_in_Source_Literature":"L5_0","PAMPA":"-6.85","PC1":"-1.092772163","PC2":"-4.093969629","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"82.03855031","PEOE_VSA8":"118.3034279","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"102.09","R_RRCK":"","RingCount":"4","SMILES":"CC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC)NC1=O","SMR_VSA1":"158.4360612","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"179.2644034","SMR_VSA6":"26.94537317","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'Abu', 'dAbu', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 0.1833, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"11.78791537","SlogP_VSA5":"216.9084958","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7068","TPSA":"253.04","T_PAMPA":"0.0","VSA_EState1":"682.1172815","VSA_EState10":"0.0","VSA_EState2":"152.2846502","VSA_EState3":"-14.45291272","VSA_EState4":"-3.000888565","VSA_EState5":"-58.36480169","VSA_EState6":"-74.40606963","VSA_EState7":"-62.99471733","VSA_EState8":"-75.51587509","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.186160716"},"row_index":1399,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.57e-16","BCUT2D_CHGLO":"-2.701876258","BCUT2D_LOGPHI":"-1.44e-16","BCUT2D_LOGPLOW":"-2.89524472","BCUT2D_MRHI":"-2.55e-17","BCUT2D_MRLOW":"-1.13498639","BCUT2D_MWHI":"1.45e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.082098768","BertzCT":"5392.511707","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"119.1408635","Chi0n":"110.5156536","Chi0v":"33.51565355","Chi1":"63.2370103","Chi1n":"55.35490727","Chi1v":"17.11883929","Chi2n":"11.60174253","Chi2v":"11.60174253","Chi3n":"7.161549956","Chi3v":"7.161549956","Chi4n":"4.269457823","Chi4v":"4.269457823","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"359.0558655","EState_VSA10":"33.78588447","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"76.76247915","ExactMolWt":"979.5742543","FpDensityMorgan1":"0.885714286","FpDensityMorgan2":"1.571428571","FpDensityMorgan3":"2.242857143","FractionCSP3":"0.68","H2O_3DPSA":"160.0","HELM":"PEPTIDE7069{[ac-].P.[Me_dL].T.[dAbu].F.[dAbu].[Me_dA].L.P}$PEPTIDE7069,PEPTIDE7069,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7069{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7069,PEPTIDE7069,4:R3-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"7069","Ipc":"1.73e+52","Kappa1":"12.21720591","Kappa2":"25.68170177","Kappa3":"14.49310061","LabuteASA":"520.4617862","MDCK":"","MaxAbsEStateIndex":"16.93940132","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.93940132","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.923521518","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.69003578","MinPartialCharge":"-0.458375098","MolLogP":"1.1864","MolMR":"258.7795","MolWt":"980.218","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"388","Original_Name_in_Source_Literature":"L5_1","PAMPA":"-6.85","PC1":"-1.010726184","PC2":"-4.088966253","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"82.03855031","PEOE_VSA8":"118.3034279","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"95.04","R_RRCK":"","RingCount":"4","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC)NC(=O)[C@H](Cc2ccccc2)NC1=O","SMR_VSA1":"158.4360612","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"179.2644034","SMR_VSA6":"26.94537317","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'F', 'dAbu', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 1.0159999999999998, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"11.78791537","SlogP_VSA5":"216.9084958","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7069","TPSA":"253.04","T_PAMPA":"0.0","VSA_EState1":"681.7140251","VSA_EState10":"0.0","VSA_EState2":"152.1620873","VSA_EState3":"-14.45614949","VSA_EState4":"-2.872723962","VSA_EState5":"-58.34421731","VSA_EState6":"-73.92698463","VSA_EState7":"-62.95271717","VSA_EState8":"-75.65665316","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.186160716"},"row_index":1400,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.36e-16","BCUT2D_CHGLO":"-2.712311915","BCUT2D_LOGPHI":"-2.21e-16","BCUT2D_LOGPLOW":"-2.897729819","BCUT2D_MRHI":"-1.78e-16","BCUT2D_MRLOW":"-1.135382562","BCUT2D_MWHI":"3.88e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.930642874","BertzCT":"5431.642436","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"126.6767619","Chi0n":"118.5156536","Chi0v":"33.51565355","Chi1":"66.06158381","Chi1n":"59.10490727","Chi1v":"16.86883929","Chi2n":"11.47674253","Chi2v":"11.47674253","Chi3n":"6.849049956","Chi3v":"6.849049956","Chi4n":"4.134560372","Chi4v":"4.134560372","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.9968371","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.24551337","ExactMolWt":"987.6368545","FpDensityMorgan1":"0.814285714","FpDensityMorgan2":"1.428571429","FpDensityMorgan3":"2.042857143","FractionCSP3":"0.8","H2O_3DPSA":"193.0","HELM":"PEPTIDE7070{[ac-].P.[Me_dL].T.[dNva].L.[dL].[Me_dA].L.P}$PEPTIDE7070,PEPTIDE7070,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7070{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7070,PEPTIDE7070,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"7070","Ipc":"2.18e+55","Kappa1":"11.40806491","Kappa2":"26.78067788","Kappa3":"16.11597973","LabuteASA":"534.8341087","MDCK":"","MaxAbsEStateIndex":"17.15007478","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.15007478","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.005363975","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.92363996","MinPartialCharge":"-0.458375098","MolLogP":"2.016","MolMR":"261.8695","MolWt":"988.282","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"396","Original_Name_in_Source_Literature":"L5_10","PAMPA":"-5.47","PC1":"-2.544727043","PC2":"-5.386334007","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.03995396","PEOE_VSA7":"94.63593909","PEOE_VSA8":"129.7503642","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"88.39","R_RRCK":"","RingCount":"3","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"169.4021297","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"23.57583074","SMR_VSA5":"206.1930047","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'L', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"255.6126389","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7070","TPSA":"253.04","T_PAMPA":"41.92","VSA_EState1":"751.7118323","VSA_EState10":"0.0","VSA_EState2":"153.5796669","VSA_EState3":"-15.87140292","VSA_EState4":"0.0","VSA_EState5":"-73.78204671","VSA_EState6":"-65.43102955","VSA_EState7":"-72.27795362","VSA_EState8":"-94.76239974","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157559909"},"row_index":1401,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7071,PEPTIDE7071,4:R3-10:R2$$$","HallKierAlpha":"-7.85","HeavyAtomCount":"84","HeavyAtomMolWt":"1091.717","ID":"7071","Ipc":"7.160000000000001e+59","Kappa1":"16.56026407","Kappa2":"29.59946379","Kappa3":"17.13941138","LabuteASA":"600.9225502","MDCK":"","MaxAbsEStateIndex":"17.53063654","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.53063654","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.918085475","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.893515762","MinPartialCharge":"-0.458375098","MolLogP":"3.6592","MolMR":"302.9805","MolWt":"1172.357","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"456","Original_Name_in_Source_Literature":"L5_100","PAMPA":"-5.98","PC1":"-3.891802029","PC2":"-2.462906394","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"17.96578233","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"75.74691813","PEOE_VSA7":"117.3351281","PEOE_VSA8":"119.1933186","PEOE_VSA9":"30.15668824","PSA":"","Permeability":"-5.98","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.99","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"175.719582","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"171.9335441","SMR_VSA6":"26.94537317","SMR_VSA7":"106.6510415","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(4-F)', 'Hph', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1550999999999998, 1.4060999999999997, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"13.17124514","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"71.8010095","SlogP_VSA4":"29.23957789","SlogP_VSA5":"212.0709653","SlogP_VSA6":"72.50902449","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7071","TPSA":"253.04","T_PAMPA":"15.57","VSA_EState1":"773.1575428","VSA_EState10":"0.0","VSA_EState2":"156.4032944","VSA_EState3":"-15.13687721","VSA_EState4":"-9.328565271","VSA_EState5":"-69.35447651","VSA_EState6":"-95.97935617","VSA_EState7":"-70.7808737","VSA_EState8":"-65.56402165","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"3","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.137427881"},"row_index":1402,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"3.14e-17","BCUT2D_CHGLO":"-2.701546706","BCUT2D_LOGPHI":"1.66e-17","BCUT2D_LOGPLOW":"-2.897642017","BCUT2D_MRHI":"5.77e-16","BCUT2D_MRLOW":"-1.134986303","BCUT2D_MWHI":"10.25107125","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.407231106","BertzCT":"6567.995936","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"131.5690667","Chi0n":"119.5275114","Chi0v":"40.52751145","Chi1":"71.33786326","Chi1n":"60.36083622","Chi1v":"21.12476824","Chi2n":"14.48267148","Chi2v":"14.48267148","Chi3n":"8.923443","Chi3v":"8.923443","Chi4n":"5.370788168","Chi4v":"5.370788168","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"422.3753048","EState_VSA10":"44.75195292","EState_VSA11":"60.71249485","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"68.53792781","ExactMolWt":"1189.583517","FpDensityMorgan1":"0.776470588","FpDensityMorgan2":"1.411764706","FpDensityMorgan3":"2.047058824","FractionCSP3":"0.540983607","H2O_3DPSA":"183.0","HELM":"PEPTIDE7072{[ac-].P.[Me_dL].T.[dPhe(3,4-diF)].[Hph].[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7072,PEPTIDE7072,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7072{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7072,PEPTIDE7072,4:R3-10:R2$$$","HallKierAlpha":"-7.92","HeavyAtomCount":"85","HeavyAtomMolWt":"1110.715","ID":"7072","Ipc":"1.1399999999999998e+60","Kappa1":"17.19489278","Kappa2":"29.74251391","Kappa3":"17.36044553","LabuteASA":"603.6831151","MDCK":"","MaxAbsEStateIndex":"17.4935995","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.4935995","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.931418809","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.930552799","MinPartialCharge":"-0.458375098","MolLogP":"3.7983","MolMR":"302.9385","MolWt":"1190.347","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"24","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"462","Original_Name_in_Source_Literature":"L5_101","PAMPA":"-6.79","PC1":"-4.752043315","PC2":"-2.833009095","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"30.32809376","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"22.35619737","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"69.70449942","PEOE_VSA7":"117.3351281","PEOE_VSA8":"119.1933186","PEOE_VSA9":"28.78592968","PSA":"","Permeability":"-6.79","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.02","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"178.7392385","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"171.9335441","SMR_VSA6":"26.94537317","SMR_VSA7":"106.4258436","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(3,4-diF)', 'Hph', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.2941999999999996, 1.4060999999999997, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"17.56166019","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"71.8010095","SlogP_VSA4":"35.05679873","SlogP_VSA5":"210.7002068","SlogP_VSA6":"66.46660578","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7072","TPSA":"253.04","T_PAMPA":"2.56","VSA_EState1":"779.6607472","VSA_EState10":"0.0","VSA_EState2":"156.1359236","VSA_EState3":"-15.31015071","VSA_EState4":"-9.552204727","VSA_EState5":"-73.45275454","VSA_EState6":"-94.277171","VSA_EState7":"-71.0822895","VSA_EState8":"-65.70543363","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"4","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.108157592"},"row_index":1403,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.58e-16","BCUT2D_CHGLO":"-2.702370163","BCUT2D_LOGPHI":"-1.06e-16","BCUT2D_LOGPLOW":"-2.898688755","BCUT2D_MRHI":"1.34e-16","BCUT2D_MRLOW":"-1.135054961","BCUT2D_MWHI":"2.19e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.426794801","BertzCT":"6650.160755","CHCl3_3DPSA":"186.0","Caco2":"","Chi0":"133.4143662","Chi0n":"124.0156536","Chi0v":"39.01565355","Chi1":"71.98380398","Chi1n":"62.60490727","Chi1v":"20.36883929","Chi2n":"13.97674253","Chi2v":"13.97674253","Chi3n":"8.724049956","Chi3v":"8.724049956","Chi4n":"5.412511222","Chi4v":"5.412511222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"423.5826541","EState_VSA10":"48.86422859","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"72.65020348","ExactMolWt":"1119.636855","FpDensityMorgan1":"0.777777778","FpDensityMorgan2":"1.444444444","FpDensityMorgan3":"2.148148148","FractionCSP3":"0.573770492","H2O_3DPSA":"183.0","HELM":"PEPTIDE7073{[ac-].P.[Me_dL].T.[dF].L.[d1-Nal].[Me_dA].L.P}$PEPTIDE7073,PEPTIDE7073,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7073{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7073,PEPTIDE7073,4:R3-10:R2$$$","HallKierAlpha":"-7.38","HeavyAtomCount":"81","HeavyAtomMolWt":"1034.723","ID":"7073","Ipc":"3.1299999999999997e+60","Kappa1":"14.50225461","Kappa2":"28.35332981","Kappa3":"16.17828084","LabuteASA":"595.805251","MDCK":"","MaxAbsEStateIndex":"17.57888477","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.57888477","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.805970662","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.882610327","MinPartialCharge":"-0.458375098","MolLogP":"3.8084","MolMR":"305.3045","MolWt":"1120.403","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"440","Original_Name_in_Source_Literature":"L5_102","PAMPA":"-5.99","PC1":"-2.60377263","PC2":"-1.406128294","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"113.6203772","PEOE_VSA7":"97.89548301","PEOE_VSA8":"126.0471113","PEOE_VSA9":"30.15668824","PSA":"","Permeability":"-5.99","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"1018.29","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4021297","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"26.94537317","SMR_VSA7":"83.63592748","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'L', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 0.8193999999999995, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.68187306","SlogP_VSA5":"227.0650908","SlogP_VSA6":"72.50902449","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7073","TPSA":"253.04","T_PAMPA":"15.01","VSA_EState1":"772.2336123","VSA_EState10":"0.0","VSA_EState2":"157.4767602","VSA_EState3":"-19.40401141","VSA_EState4":"-6.110413891","VSA_EState5":"-66.47668025","VSA_EState6":"-92.06636147","VSA_EState7":"-64.86072315","VSA_EState8":"-77.20884891","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.145257595"},"row_index":1404,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.03e-16","BCUT2D_CHGLO":"-2.702636026","BCUT2D_LOGPHI":"-9.68e-17","BCUT2D_LOGPLOW":"-2.89827631","BCUT2D_MRHI":"3.86e-17","BCUT2D_MRLOW":"-1.135071795","BCUT2D_MWHI":"2.22e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.470781464","BertzCT":"6788.85304","CHCl3_3DPSA":"197.0","Caco2":"","Chi0":"136.621473","Chi0n":"126.9239018","Chi0v":"39.92390185","Chi1":"73.66825539","Chi1n":"64.01315556","Chi1v":"20.77708758","Chi2n":"14.28292875","Chi2v":"14.28292875","Chi3n":"8.928174101","Chi3v":"8.928174101","Chi4n":"5.514573295","Chi4v":"5.514573295","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"430.3276997","EState_VSA10":"48.86422859","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"75.39172059","ExactMolWt":"1149.647419","FpDensityMorgan1":"0.807228916","FpDensityMorgan2":"1.469879518","FpDensityMorgan3":"2.144578313","FractionCSP3":"0.580645161","H2O_3DPSA":"186.0","HELM":"PEPTIDE7074{[ac-].P.[Me_dL].T.[d1-Nal].[Tyr(Me)].[dL].[Me_dA].L.P}$PEPTIDE7074,PEPTIDE7074,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7074{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7074,PEPTIDE7074,4:R3-10:R2$$$","HallKierAlpha":"-7.58","HeavyAtomCount":"83","HeavyAtomMolWt":"1062.733","ID":"7074","Ipc":"8.51e+62","Kappa1":"14.90222733","Kappa2":"29.09606605","Kappa3":"16.58222294","LabuteASA":"610.0936794","MDCK":"","MaxAbsEStateIndex":"17.85157351","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.85157351","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.904674351","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.934374394","MinPartialCharge":"-0.496768219","MolLogP":"3.817","MolMR":"311.8565","MolWt":"1150.429","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"452","Original_Name_in_Source_Literature":"L5_103","PAMPA":"-6.85","PC1":"-3.474089364","PC2":"-1.975306634","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"95.49312107","PEOE_VSA7":"109.9803204","PEOE_VSA8":"126.0471113","PEOE_VSA9":"39.93615781","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"36.02","R_RRCK":"","RingCount":"6","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3cccc4ccccc34)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(C)=O)[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC(C)C)NC2=O)cc1","SMR_VSA1":"176.8805097","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"33.98332563","SMR_VSA7":"77.59350877","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'd1-Nal', 'Tyr(Me)', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 2.1692, 1.0245999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.68187306","SlogP_VSA5":"229.806608","SlogP_VSA6":"66.46660578","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7074","TPSA":"262.27","T_PAMPA":"0.0","VSA_EState1":"794.2130334","VSA_EState10":"0.0","VSA_EState2":"158.0552681","VSA_EState3":"-19.75926621","VSA_EState4":"-6.295431051","VSA_EState5":"-69.10069858","VSA_EState6":"-91.65104143","VSA_EState7":"-65.28214115","VSA_EState8":"-77.54333746","VSA_EState9":"-4.303052318","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.136197104"},"row_index":1405,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.62e-16","BCUT2D_CHGLO":"-2.705040044","BCUT2D_LOGPHI":"-1.31e-16","BCUT2D_LOGPLOW":"-2.899048421","BCUT2D_MRHI":"1.29e-16","BCUT2D_MRLOW":"-1.135037371","BCUT2D_MWHI":"2.4e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.445920441","BertzCT":"6788.85304","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"136.621473","Chi0n":"126.9239018","Chi0v":"39.92390185","Chi1":"73.66825539","Chi1n":"64.01315556","Chi1v":"20.77708758","Chi2n":"14.28292875","Chi2v":"14.28292875","Chi3n":"8.928174101","Chi3v":"8.928174101","Chi4n":"5.514573295","Chi4v":"5.514573295","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"430.3276997","EState_VSA10":"48.86422859","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"75.39172059","ExactMolWt":"1149.647419","FpDensityMorgan1":"0.807228916","FpDensityMorgan2":"1.493975904","FpDensityMorgan3":"2.192771084","FractionCSP3":"0.580645161","H2O_3DPSA":"184.0","HELM":"PEPTIDE7075{[ac-].P.[Me_dL].T.[dL].[Tyr(Me)].[d1-Nal].[Me_dA].L.P}$PEPTIDE7075,PEPTIDE7075,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7075{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7075,PEPTIDE7075,4:R3-10:R2$$$","HallKierAlpha":"-7.58","HeavyAtomCount":"83","HeavyAtomMolWt":"1062.733","ID":"7075","Ipc":"4.37e+62","Kappa1":"14.90222733","Kappa2":"29.09606605","Kappa3":"16.58222294","LabuteASA":"610.0936794","MDCK":"","MaxAbsEStateIndex":"17.60147845","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.60147845","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.816497735","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.993865541","MinPartialCharge":"-0.496768219","MolLogP":"3.817","MolMR":"311.8565","MolWt":"1150.429","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"452","Original_Name_in_Source_Literature":"L5_104","PAMPA":"-6.32","PC1":"-3.377360126","PC2":"-1.98163146","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"95.49312107","PEOE_VSA7":"109.9803204","PEOE_VSA8":"126.0471113","PEOE_VSA9":"39.93615781","PSA":"","Permeability":"-6.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"56.62","R_RRCK":"","RingCount":"6","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(C)=O)[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc3cccc4ccccc34)NC2=O)cc1","SMR_VSA1":"176.8805097","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"33.98332563","SMR_VSA7":"77.59350877","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Tyr(Me)', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.0245999999999995, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.68187306","SlogP_VSA5":"229.806608","SlogP_VSA6":"66.46660578","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7075","TPSA":"262.27","T_PAMPA":"7.38","VSA_EState1":"793.8482268","VSA_EState10":"0.0","VSA_EState2":"157.9489584","VSA_EState3":"-19.61681092","VSA_EState4":"-6.132887044","VSA_EState5":"-69.34390158","VSA_EState6":"-90.89953817","VSA_EState7":"-65.33895791","VSA_EState8":"-77.82870389","VSA_EState9":"-4.303052318","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.136197104"},"row_index":1406,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.29e-16","BCUT2D_CHGLO":"-2.82259891","BCUT2D_LOGPHI":"-6.72e-17","BCUT2D_LOGPLOW":"-2.901445854","BCUT2D_MRHI":"4.45e-17","BCUT2D_MRLOW":"-1.17390296","BCUT2D_MWHI":"2.93e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.446457812","BertzCT":"6490.14143","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"134.6049651","Chi0n":"124.2715825","Chi0v":"39.2715825","Chi1":"72.16243678","Chi1n":"62.73287174","Chi1v":"20.49680377","Chi2n":"13.97970701","Chi2v":"13.97970701","Chi3n":"8.636246478","Chi3v":"8.636246478","Chi4n":"5.24937512","Chi4v":"5.24937512","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"418.4358128","EState_VSA10":"52.97650426","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"68.53792781","ExactMolWt":"1145.633661","FpDensityMorgan1":"0.804878049","FpDensityMorgan2":"1.5","FpDensityMorgan3":"2.195121951","FractionCSP3":"0.633333333","H2O_3DPSA":"193.0","HELM":"PEPTIDE7076{[ac-].P.[Me_dL].T.[dCha].F.[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7076,PEPTIDE7076,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7076{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7076,PEPTIDE7076,4:R3-10:R2$$$","HallKierAlpha":"-7.0","HeavyAtomCount":"82","HeavyAtomMolWt":"1060.708","ID":"7076","Ipc":"2.21e+62","Kappa1":"15.08539945","Kappa2":"29.30633175","Kappa3":"16.8192","LabuteASA":"599.5436525","MDCK":"","MaxAbsEStateIndex":"17.73069485","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.73069485","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.032100948","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.090193891","MinPartialCharge":"-0.458375098","MolLogP":"3.8577","MolMR":"299.4515","MolWt":"1146.388","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"450","Original_Name_in_Source_Literature":"L5_105","PAMPA":"-5.2","PC1":"-4.679115577","PC2":"-3.397457854","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"95.52670522","PEOE_VSA7":"99.207872","PEOE_VSA8":"131.5301456","PEOE_VSA9":"24.67365401","PSA":"","Permeability":"-5.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"8.24","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"178.1829598","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"197.4252437","SMR_VSA6":"26.94537317","SMR_VSA7":"71.10069433","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'F', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 1.0159999999999998, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"29.31631474","SlogP_VSA5":"245.2259311","SlogP_VSA6":"48.33934966","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7076","TPSA":"253.04","T_PAMPA":"63.77","VSA_EState1":"805.1683173","VSA_EState10":"0.0","VSA_EState2":"157.1314908","VSA_EState3":"-15.65984199","VSA_EState4":"-6.422990131","VSA_EState5":"-74.50470402","VSA_EState6":"-86.92424251","VSA_EState7":"-95.9758329","VSA_EState8":"-66.14552996","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.169986401"},"row_index":1407,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.69e-16","BCUT2D_CHGLO":"-2.822598572","BCUT2D_LOGPHI":"-8.3e-17","BCUT2D_LOGPLOW":"-2.901443656","BCUT2D_MRHI":"2.97e-17","BCUT2D_MRLOW":"-1.173903432","BCUT2D_MWHI":"1.96e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.466638392","BertzCT":"6628.484731","CHCl3_3DPSA":"176.0","Caco2":"","Chi0":"137.8120719","Chi0n":"127.1798308","Chi0v":"40.17983079","Chi1":"73.84688819","Chi1n":"64.14112003","Chi1v":"20.90505206","Chi2n":"14.28589323","Chi2v":"14.28589323","Chi3n":"8.840370623","Chi3v":"8.840370623","Chi4n":"5.351437192","Chi4v":"5.351437192","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"425.1808584","EState_VSA10":"52.97650426","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"71.27944492","ExactMolWt":"1175.644226","FpDensityMorgan1":"0.821428571","FpDensityMorgan2":"1.511904762","FpDensityMorgan3":"2.202380952","FractionCSP3":"0.639344262","H2O_3DPSA":"179.0","HELM":"PEPTIDE7077{[ac-].P.[Me_dL].T.[dCha].[Tyr(Me)].[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7077,PEPTIDE7077,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7077{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7077,PEPTIDE7077,4:R3-10:R2$$$","HallKierAlpha":"-7.2","HeavyAtomCount":"84","HeavyAtomMolWt":"1088.718","ID":"7077","Ipc":"2.3e+64","Kappa1":"15.48655241","Kappa2":"30.04965706","Kappa3":"17.22271641","LabuteASA":"613.8320809","MDCK":"","MaxAbsEStateIndex":"17.79557399","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.79557399","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.045245309","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.131318151","MinPartialCharge":"-0.496768219","MolLogP":"3.8663","MolMR":"306.0035","MolWt":"1176.414","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"462","Original_Name_in_Source_Literature":"L5_106","PAMPA":"-6.66","PC1":"-5.463268038","PC2":"-3.943499417","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"77.3994491","PEOE_VSA7":"111.2927094","PEOE_VSA8":"131.5301456","PEOE_VSA9":"34.45312358","PSA":"","Permeability":"-6.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"36.77","R_RRCK":"","RingCount":"6","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](CC3CCCCC3)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(C)=O)[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc3ccc(F)c(F)c3)NC2=O)cc1","SMR_VSA1":"185.6613398","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"197.4252437","SMR_VSA6":"33.98332563","SMR_VSA7":"65.05827562","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'Tyr(Me)', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 1.0245999999999995, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"8.780830095","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"29.31631474","SlogP_VSA5":"247.9674482","SlogP_VSA6":"42.29693095","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7077","TPSA":"262.27","T_PAMPA":"3.43","VSA_EState1":"826.950123","VSA_EState10":"0.0","VSA_EState2":"157.6495878","VSA_EState3":"-15.84687166","VSA_EState4":"-6.593635947","VSA_EState5":"-77.29800156","VSA_EState6":"-86.09997206","VSA_EState7":"-96.57583181","VSA_EState8":"-66.41977516","VSA_EState9":"-4.348955886","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.159381726"},"row_index":1408,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-4.06e-17","BCUT2D_CHGLO":"-2.7014715","BCUT2D_LOGPHI":"5.6e-17","BCUT2D_LOGPLOW":"-2.898023409","BCUT2D_MRHI":"5.06e-16","BCUT2D_MRLOW":"-1.134986339","BCUT2D_MWHI":"10.1641967","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.168419164","BertzCT":"7080.904276","CHCl3_3DPSA":"234.0","Caco2":"","Chi0":"134.9558181","Chi0n":"123.7793637","Chi0v":"41.77936373","Chi1":"73.81991406","Chi1n":"62.69366244","Chi1v":"21.95759446","Chi2n":"15.08245912","Chi2v":"15.08245912","Chi3n":"9.51842754","Chi3v":"9.51842754","Chi4n":"5.872200014","Chi4v":"5.872200014","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"444.3287358","EState_VSA10":"58.97854686","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"68.53792781","ExactMolWt":"1198.606283","FpDensityMorgan1":"0.793103448","FpDensityMorgan2":"1.448275862","FpDensityMorgan3":"2.114942529","FractionCSP3":"0.5","H2O_3DPSA":"228.0","HELM":"PEPTIDE7078{[ac-].P.[Me_dL].T.[dF].[Phe(4-NO2)].[d1-Nal].[Me_dA].L.P}$PEPTIDE7078,PEPTIDE7078,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7078{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Phe(4-NO2)/\">[Phe(4-NO2)]</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7078,PEPTIDE7078,4:R3-10:R2$$$","HallKierAlpha":"-8.76","HeavyAtomCount":"87","HeavyAtomMolWt":"1116.761","ID":"7078","Ipc":"4.31e+62","Kappa1":"16.89049244","Kappa2":"29.56001575","Kappa3":"16.61207807","LabuteASA":"622.2055831","MDCK":"","MaxAbsEStateIndex":"17.66184659","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.66184659","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.793884665","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.859595995","MinPartialCharge":"-0.458375098","MolLogP":"3.9132","MolMR":"322.6499","MolWt":"1199.417","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"23","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"4","NumAromaticHeterocycles":"0","NumAromaticRings":"4","NumHAcceptors":"13","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"466","Original_Name_in_Source_Literature":"L5_107","PAMPA":"-6.85","PC1":"-2.293497037","PC2":"0.940642542","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"5.687386275","PEOE_VSA14":"5.969305288","PEOE_VSA2":"53.26515293","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"112.0014304","PEOE_VSA7":"91.19205192","PEOE_VSA8":"134.9095638","PEOE_VSA9":"40.56303351","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"46.37","R_RRCK":"","RingCount":"7","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"170.2131651","SMR_VSA10":"75.59375756","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"165.5606192","SMR_VSA6":"26.94537317","SMR_VSA7":"123.4833721","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'Phe(4-NO2)', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 0.9241999999999996, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 72.24, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"5.687386275","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"170.8432962","SlogP_VSA3":"71.8010095","SlogP_VSA4":"21.90223364","SlogP_VSA5":"208.4395575","SlogP_VSA6":"96.67869932","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7078","TPSA":"296.18","T_PAMPA":"0.0","VSA_EState1":"751.1216882","VSA_EState10":"0.0","VSA_EState2":"169.021704","VSA_EState3":"-6.210500013","VSA_EState4":"-11.59991545","VSA_EState5":"-59.61702729","VSA_EState6":"-102.2368152","VSA_EState7":"-64.19307783","VSA_EState8":"-65.45272304","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"4","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"1","fr_nitro_arom":"1","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.064189723"},"row_index":1409,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.58e-16","BCUT2D_CHGLO":"-2.702364591","BCUT2D_LOGPHI":"-8.93e-17","BCUT2D_LOGPLOW":"-2.898691358","BCUT2D_MRHI":"2.3e-16","BCUT2D_MRLOW":"-1.135054957","BCUT2D_MWHI":"4.34e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.426794801","BertzCT":"6658.004321","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"133.4143662","Chi0n":"123.393618","Chi0v":"39.39361803","Chi1":"71.98380398","Chi1n":"62.29388951","Chi1v":"20.55782153","Chi2n":"14.16572477","Chi2v":"14.16572477","Chi3n":"8.818541074","Chi3v":"8.818541074","Chi4n":"5.459756781","Chi4v":"5.459756781","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"423.3574562","EState_VSA10":"48.86422859","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"71.27944492","ExactMolWt":"1137.627433","FpDensityMorgan1":"0.804878049","FpDensityMorgan2":"1.475609756","FpDensityMorgan3":"2.170731707","FractionCSP3":"0.573770492","H2O_3DPSA":"186.0","HELM":"PEPTIDE7079{[ac-].P.[Me_dL].T.[dPhe(4-F)].L.[d1-Nal].[Me_dA].L.P}$PEPTIDE7079,PEPTIDE7079,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7079{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7079,PEPTIDE7079,4:R3-10:R2$$$","HallKierAlpha":"-7.45","HeavyAtomCount":"82","HeavyAtomMolWt":"1053.721","ID":"7079","Ipc":"8.55e+60","Kappa1":"15.07689482","Kappa2":"28.49921875","Kappa3":"16.17129544","LabuteASA":"598.565816","MDCK":"","MaxAbsEStateIndex":"17.54888477","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.54888477","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.814280912","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.912610327","MinPartialCharge":"-0.458375098","MolLogP":"3.9475","MolMR":"305.2625","MolWt":"1138.393","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"446","Original_Name_in_Source_Literature":"L5_108","PAMPA":"-6.12","PC1":"-3.184282586","PC2":"-2.003926714","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"95.49312107","PEOE_VSA7":"109.9803204","PEOE_VSA8":"126.0471113","PEOE_VSA9":"28.78592968","PSA":"","Permeability":"-6.12","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.89","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.4217862","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"26.94537317","SMR_VSA7":"83.41072961","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(4-F)', 'L', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1550999999999998, 0.8193999999999995, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"23.4990939","SlogP_VSA5":"225.6943323","SlogP_VSA6":"66.46660578","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7079","TPSA":"253.04","T_PAMPA":"11.51","VSA_EState1":"778.4469566","VSA_EState10":"0.0","VSA_EState2":"157.2504766","VSA_EState3":"-19.5649088","VSA_EState4":"-6.243747224","VSA_EState5":"-69.5743797","VSA_EState6":"-91.28451365","VSA_EState7":"-65.07820673","VSA_EState8":"-77.36834367","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.144641068"},"row_index":1410,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.45e-16","BCUT2D_CHGLO":"-2.702517119","BCUT2D_LOGPHI":"-1.62e-16","BCUT2D_LOGPLOW":"-2.896281303","BCUT2D_MRHI":"8.68e-17","BCUT2D_MRLOW":"-1.134986504","BCUT2D_MWHI":"2.29e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.405902996","BertzCT":"6667.67053","CHCl3_3DPSA":"197.0","Caco2":"","Chi0":"133.4143662","Chi0n":"124.0156536","Chi0v":"39.01565355","Chi1":"71.98380398","Chi1n":"62.60490727","Chi1v":"20.36883929","Chi2n":"13.85174253","Chi2v":"13.85174253","Chi3n":"8.724049956","Chi3v":"8.724049956","Chi4n":"5.356609523","Chi4v":"5.356609523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"423.5826541","EState_VSA10":"48.86422859","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"72.65020348","ExactMolWt":"1119.636855","FpDensityMorgan1":"0.827160494","FpDensityMorgan2":"1.530864198","FpDensityMorgan3":"2.24691358","FractionCSP3":"0.573770492","H2O_3DPSA":"197.0","HELM":"PEPTIDE7080{[ac-].P.[Me_dL].T.[dNva].[Hph].[d1-Nal].[Me_dA].L.P}$PEPTIDE7080,PEPTIDE7080,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7080{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7080,PEPTIDE7080,4:R3-10:R2$$$","HallKierAlpha":"-7.38","HeavyAtomCount":"81","HeavyAtomMolWt":"1034.723","ID":"7080","Ipc":"1.61e+61","Kappa1":"14.50225461","Kappa2":"28.8546166","Kappa3":"16.17828084","LabuteASA":"595.805251","MDCK":"","MaxAbsEStateIndex":"17.41570517","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.41570517","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.800076494","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.903877477","MinPartialCharge":"-0.458375098","MolLogP":"3.9525","MolMR":"305.3745","MolWt":"1120.403","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"440","Original_Name_in_Source_Literature":"L5_109","PAMPA":"-6.16","PC1":"-2.392913932","PC2":"-1.353928757","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"113.14141","PEOE_VSA7":"104.7473751","PEOE_VSA8":"119.6741864","PEOE_VSA9":"30.15668824","PSA":"","Permeability":"-6.16","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"58.35","R_RRCK":"","RingCount":"6","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCc2ccccc2)NC1=O","SMR_VSA1":"169.4021297","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"185.1583611","SMR_VSA6":"26.94537317","SMR_VSA7":"83.63592748","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'Hph', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 1.4060999999999997, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"11.78791537","SlogP_VSA5":"232.9590485","SlogP_VSA6":"72.50902449","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7080","TPSA":"253.04","T_PAMPA":"10.5","VSA_EState1":"771.1703102","VSA_EState10":"0.0","VSA_EState2":"156.98959","VSA_EState3":"-19.43938121","VSA_EState4":"-5.747161999","VSA_EState5":"-60.09469316","VSA_EState6":"-90.81179383","VSA_EState7":"-77.26714255","VSA_EState8":"-71.21639417","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.13634029"},"row_index":1411,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.39e-16","BCUT2D_CHGLO":"-2.701826588","BCUT2D_LOGPHI":"-1.09e-16","BCUT2D_LOGPLOW":"-2.895893653","BCUT2D_MRHI":"-6.62e-18","BCUT2D_MRLOW":"-1.134986439","BCUT2D_MWHI":"3.12e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.663302494","BertzCT":"5905.807333","CHCl3_3DPSA":"186.0","Caco2":"","Chi0":"124.1049651","Chi0n":"115.0156536","Chi0v":"36.01565355","Chi1":"66.66243678","Chi1n":"57.85490727","Chi1v":"18.61883929","Chi2n":"12.60174253","Chi2v":"12.60174253","Chi3n":"7.786549956","Chi3v":"7.786549956","Chi4n":"4.700359523","Chi4v":"4.700359523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"387.9795184","EState_VSA10":"36.52740159","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"76.76247915","ExactMolWt":"1041.589904","FpDensityMorgan1":"0.826666667","FpDensityMorgan2":"1.466666667","FpDensityMorgan3":"2.093333333","FractionCSP3":"0.6","H2O_3DPSA":"187.0","HELM":"PEPTIDE7081{[ac-].P.[Me_dL].T.[dAbu].F.[dF].[Me_dA].L.P}$PEPTIDE7081,PEPTIDE7081,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7081{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7081,PEPTIDE7081,4:R3-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"75","HeavyAtomMolWt":"962.657","ID":"7081","Ipc":"4.49e+54","Kappa1":"13.44639817","Kappa2":"27.08161573","Kappa3":"15.59944029","LabuteASA":"551.9638793","MDCK":"","MaxAbsEStateIndex":"17.08824512","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.08824512","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.918289129","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.723642847","MinPartialCharge":"-0.458375098","MolLogP":"2.0191","MolMR":"278.6345","MolWt":"1042.289","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"410","Original_Name_in_Source_Literature":"L5_11","PAMPA":"-5.66","PC1":"-1.386152363","PC2":"-2.705919689","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"94.68364766","PEOE_VSA7":"81.2290769","PEOE_VSA8":"120.5640771","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-5.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.08","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O","SMR_VSA1":"161.1775783","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"172.4125113","SMR_VSA6":"26.94537317","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'F', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 1.0159999999999998, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"11.78791537","SlogP_VSA5":"211.9886474","SlogP_VSA6":"60.42418708","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7081","TPSA":"253.04","T_PAMPA":"29.32","VSA_EState1":"708.104618","VSA_EState10":"0.0","VSA_EState2":"154.3805233","VSA_EState3":"-14.43864287","VSA_EState4":"-5.76699824","VSA_EState5":"-58.58480269","VSA_EState6":"-85.75552794","VSA_EState7":"-63.13072398","VSA_EState8":"-70.39177891","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.181637605"},"row_index":1412,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.23e-16","BCUT2D_CHGLO":"-2.822707083","BCUT2D_LOGPHI":"-1.01e-16","BCUT2D_LOGPLOW":"-2.901020656","BCUT2D_MRHI":"-7.48e-17","BCUT2D_MRLOW":"-1.173903518","BCUT2D_MWHI":"1.9e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.462599465","BertzCT":"6596.199747","CHCl3_3DPSA":"199.0","Caco2":"","Chi0":"137.1049651","Chi0n":"128.0156536","Chi0v":"39.01565355","Chi1":"73.41243678","Chi1n":"64.60490727","Chi1v":"20.36883929","Chi2n":"13.72674253","Chi2v":"13.72674253","Chi3n":"8.474049956","Chi3v":"8.474049956","Chi4n":"5.134560372","Chi4v":"5.134560372","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"425.2591334","EState_VSA10":"55.71802137","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"71.27944492","ExactMolWt":"1123.668155","FpDensityMorgan1":"0.790123457","FpDensityMorgan2":"1.456790123","FpDensityMorgan3":"2.12345679","FractionCSP3":"0.639344262","H2O_3DPSA":"148.0","HELM":"PEPTIDE7082{[ac-].P.[Me_dL].T.[dCha].[Hph].[dF].[Me_dA].L.P}$PEPTIDE7082,PEPTIDE7082,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7082{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7082,PEPTIDE7082,4:R3-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"81","HeavyAtomMolWt":"1034.723","ID":"7082","Ipc":"1.62e+63","Kappa1":"14.02879624","Kappa2":"29.73547519","Kappa3":"17.33183204","LabuteASA":"603.1974058","MDCK":"","MaxAbsEStateIndex":"17.80513341","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.80513341","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.963774539","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.115528641","MinPartialCharge":"-0.458375098","MolLogP":"3.9696","MolMR":"304.1525","MolWt":"1124.435","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"444","Original_Name_in_Source_Literature":"L5_110","PAMPA":"-6.85","PC1":"-3.663766925","PC2":"-2.411025678","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"119.6963801","PEOE_VSA7":"99.86888439","PEOE_VSA8":"127.8987378","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"29.65","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC2CCCCC2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8851639","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"203.7981686","SMR_VSA6":"26.94537317","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'Hph', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 1.4060999999999997, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.68187306","SlogP_VSA5":"257.0818902","SlogP_VSA6":"60.42418708","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7082","TPSA":"253.04","T_PAMPA":"0.0","VSA_EState1":"811.9368622","VSA_EState10":"0.0","VSA_EState2":"157.9713175","VSA_EState3":"-15.73751415","VSA_EState4":"-5.925956971","VSA_EState5":"-68.20454637","VSA_EState6":"-89.42929044","VSA_EState7":"-102.5275632","VSA_EState8":"-66.16664193","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.159682318"},"row_index":1413,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.73e-16","BCUT2D_CHGLO":"-2.822707051","BCUT2D_LOGPHI":"-1.21e-16","BCUT2D_LOGPLOW":"-2.901021361","BCUT2D_MRHI":"9.76e-17","BCUT2D_MRLOW":"-1.173903492","BCUT2D_MWHI":"2.42e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.462599465","BertzCT":"6604.11004","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"137.1049651","Chi0n":"127.393618","Chi0v":"39.39361803","Chi1":"73.41243678","Chi1n":"64.29388951","Chi1v":"20.55782153","Chi2n":"13.91572477","Chi2v":"13.91572477","Chi3n":"8.568541074","Chi3v":"8.568541074","Chi4n":"5.181805931","Chi4v":"5.181805931","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"425.0339355","EState_VSA10":"55.71802137","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"69.90868636","ExactMolWt":"1141.658733","FpDensityMorgan1":"0.817073171","FpDensityMorgan2":"1.512195122","FpDensityMorgan3":"2.195121951","FractionCSP3":"0.639344262","H2O_3DPSA":"196.0","HELM":"PEPTIDE7083{[ac-].P.[Me_dL].T.[dCha].[Hph].[dPhe(4-F)].[Me_dA].L.P}$PEPTIDE7083,PEPTIDE7083,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7083{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7083,PEPTIDE7083,4:R3-10:R2$$$","HallKierAlpha":"-6.93","HeavyAtomCount":"82","HeavyAtomMolWt":"1053.721","ID":"7083","Ipc":"1.77e+63","Kappa1":"14.58044252","Kappa2":"29.86732537","Kappa3":"17.31067484","LabuteASA":"605.9579707","MDCK":"","MaxAbsEStateIndex":"17.79341466","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.79341466","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.975493289","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.127247391","MinPartialCharge":"-0.458375098","MolLogP":"4.1087","MolMR":"304.1105","MolWt":"1142.425","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"450","Original_Name_in_Source_Literature":"L5_111","PAMPA":"-6.15","PC1":"-4.223347569","PC2":"-3.010591137","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"101.5691239","PEOE_VSA7":"111.9537218","PEOE_VSA8":"127.8987378","PEOE_VSA9":"26.04441257","PSA":"","Permeability":"-6.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.54","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC2CCCCC2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.9048204","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"203.7981686","SMR_VSA6":"26.94537317","SMR_VSA7":"71.32589219","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'Hph', 'dPhe(4-F)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 1.4060999999999997, 1.1550999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"23.4990939","SlogP_VSA5":"255.7111317","SlogP_VSA6":"54.38176837","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7083","TPSA":"253.04","T_PAMPA":"10.7","VSA_EState1":"818.08519","VSA_EState10":"0.0","VSA_EState2":"157.7485343","VSA_EState3":"-15.85570262","VSA_EState4":"-6.06370845","VSA_EState5":"-71.20813999","VSA_EState6":"-88.70433323","VSA_EState7":"-102.7901147","VSA_EState8":"-66.29505858","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.15881719"},"row_index":1414,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.1e-16","BCUT2D_CHGLO":"-2.701464884","BCUT2D_LOGPHI":"-1.06e-17","BCUT2D_LOGPLOW":"-2.897960757","BCUT2D_MRHI":"3.05e-16","BCUT2D_MRLOW":"-1.134986489","BCUT2D_MWHI":"10.11102977","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.192016564","BertzCT":"7100.05522","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"136.5855746","Chi0n":"125.8018663","Chi0v":"41.80186632","Chi1":"74.59368187","Chi1n":"63.7021378","Chi1v":"21.96606982","Chi2n":"15.09691099","Chi2v":"15.09691099","Chi3n":"9.522665219","Chi3v":"9.522665219","Chi4n":"5.874318854","Chi4v":"5.874318854","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"446.2803049","EState_VSA10":"48.86422859","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"71.27944492","ExactMolWt":"1201.622347","FpDensityMorgan1":"0.804597701","FpDensityMorgan2":"1.471264368","FpDensityMorgan3":"2.16091954","FractionCSP3":"0.507692308","H2O_3DPSA":"193.0","HELM":"PEPTIDE7084{[ac-].P.[Me_dL].T.[d1-Nal].[Tyr(Me)].[dPhe(4-F)].[Me_dA].L.P}$PEPTIDE7084,PEPTIDE7084,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7084{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7084,PEPTIDE7084,4:R3-10:R2$$$","HallKierAlpha":"-8.43","HeavyAtomCount":"87","HeavyAtomMolWt":"1117.764","ID":"7084","Ipc":"6.91e+63","Kappa1":"16.63733504","Kappa2":"29.78413504","Kappa3":"16.76145921","LabuteASA":"626.0065712","MDCK":"","MaxAbsEStateIndex":"17.88309538","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.88309538","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.888744467","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.909282991","MinPartialCharge":"-0.496768219","MolLogP":"4.1527","MolMR":"322.5055","MolWt":"1202.436","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"4","NumAromaticHeterocycles":"0","NumAromaticRings":"4","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"468","Original_Name_in_Source_Literature":"L5_112","PAMPA":"-6.85","PC1":"-3.611903187","PC2":"-0.864372293","PEOE_VSA1":"55.6224316","PEOE_VSA10":"71.80778292","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"93.87417425","PEOE_VSA7":"115.3617267","PEOE_VSA8":"122.8247264","PEOE_VSA9":"45.41919203","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"43.57","R_RRCK":"","RingCount":"7","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3cccc4ccccc34)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(C)=O)[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc3ccc(F)cc3)NC2=O)cc1","SMR_VSA1":"177.1586491","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"165.5606192","SMR_VSA6":"33.98332563","SMR_VSA7":"113.1438559","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'd1-Nal', 'Tyr(Me)', 'dPhe(4-F)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 2.1692, 1.0245999999999995, 1.1550999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"4.390415048","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"71.8010095","SlogP_VSA4":"17.60513621","SlogP_VSA5":"211.1810746","SlogP_VSA6":"90.63628061","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7084","TPSA":"262.27","T_PAMPA":"0.0","VSA_EState1":"787.9426238","VSA_EState10":"0.0","VSA_EState2":"158.6667957","VSA_EState3":"-19.31560477","VSA_EState4":"-9.275820049","VSA_EState5":"-64.75398066","VSA_EState6":"-101.3743285","VSA_EState7":"-64.43592002","VSA_EState8":"-65.58847747","VSA_EState9":"-4.281954766","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"4","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.105245318"},"row_index":1415,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.15e-16","BCUT2D_CHGLO":"-2.701469616","BCUT2D_LOGPHI":"-4.89e-18","BCUT2D_LOGPLOW":"-2.898025844","BCUT2D_MRHI":"5.52e-16","BCUT2D_MRLOW":"-1.134986487","BCUT2D_MWHI":"10.11887838","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.17416793","BertzCT":"7100.05522","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"136.5855746","Chi0n":"125.8018663","Chi0v":"41.80186632","Chi1":"74.59368187","Chi1n":"63.7021378","Chi1v":"21.96606982","Chi2n":"15.09691099","Chi2v":"15.09691099","Chi3n":"9.522665219","Chi3v":"9.522665219","Chi4n":"5.874318854","Chi4v":"5.874318854","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"446.2803049","EState_VSA10":"48.86422859","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"71.27944492","ExactMolWt":"1201.622347","FpDensityMorgan1":"0.804597701","FpDensityMorgan2":"1.471264368","FpDensityMorgan3":"2.137931034","FractionCSP3":"0.507692308","H2O_3DPSA":"192.0","HELM":"PEPTIDE7085{[ac-].P.[Me_dL].T.[dPhe(4-F)].[Tyr(Me)].[d1-Nal].[Me_dA].L.P}$PEPTIDE7085,PEPTIDE7085,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7085{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7085,PEPTIDE7085,4:R3-10:R2$$$","HallKierAlpha":"-8.43","HeavyAtomCount":"87","HeavyAtomMolWt":"1117.764","ID":"7085","Ipc":"2.2199999999999998e+63","Kappa1":"16.63733504","Kappa2":"29.78413504","Kappa3":"16.76145921","LabuteASA":"626.0065712","MDCK":"","MaxAbsEStateIndex":"17.67897425","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.67897425","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.800567852","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.889798265","MinPartialCharge":"-0.496768219","MolLogP":"4.1527","MolMR":"322.5055","MolWt":"1202.436","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"4","NumAromaticHeterocycles":"0","NumAromaticRings":"4","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"468","Original_Name_in_Source_Literature":"L5_113","PAMPA":"-6.85","PC1":"-3.515806623","PC2":"-0.843277392","PEOE_VSA1":"55.6224316","PEOE_VSA10":"71.80778292","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"93.87417425","PEOE_VSA7":"115.3617267","PEOE_VSA8":"122.8247264","PEOE_VSA9":"45.41919203","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"62.33","R_RRCK":"","RingCount":"7","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc(F)cc3)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(C)=O)[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc3cccc4ccccc34)NC2=O)cc1","SMR_VSA1":"177.1586491","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"165.5606192","SMR_VSA6":"33.98332563","SMR_VSA7":"113.1438559","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(4-F)', 'Tyr(Me)', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1550999999999998, 1.0245999999999995, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"4.390415048","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"71.8010095","SlogP_VSA4":"17.60513621","SlogP_VSA5":"211.1810746","SlogP_VSA6":"90.63628061","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7085","TPSA":"262.27","T_PAMPA":"0.0","VSA_EState1":"787.6188268","VSA_EState10":"0.0","VSA_EState2":"158.5269151","VSA_EState3":"-19.0744351","VSA_EState4":"-9.275820049","VSA_EState5":"-64.84426192","VSA_EState6":"-101.1032179","VSA_EState7":"-64.39736809","VSA_EState8":"-65.58535068","VSA_EState9":"-4.281954766","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"4","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.105245318"},"row_index":1416,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.68e-16","BCUT2D_CHGLO":"-2.70345796","BCUT2D_LOGPHI":"-1.32e-16","BCUT2D_LOGPLOW":"-2.897847953","BCUT2D_MRHI":"8.51e-17","BCUT2D_MRLOW":"-1.135072334","BCUT2D_MWHI":"2.47e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.466911542","BertzCT":"6770.323051","CHCl3_3DPSA":"198.0","Caco2":"","Chi0":"135.9143662","Chi0n":"126.5156536","Chi0v":"39.51565355","Chi1":"73.23380398","Chi1n":"63.85490727","Chi1v":"20.61883929","Chi2n":"14.10174253","Chi2v":"14.10174253","Chi3n":"8.786549956","Chi3v":"8.786549956","Chi4n":"5.415810372","Chi4v":"5.415810372","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"429.955579","EState_VSA10":"51.6057457","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"72.65020348","ExactMolWt":"1133.652505","FpDensityMorgan1":"0.792682927","FpDensityMorgan2":"1.451219512","FpDensityMorgan3":"2.146341463","FractionCSP3":"0.580645161","H2O_3DPSA":"201.0","HELM":"PEPTIDE7086{[ac-].P.[Me_dL].T.[d1-Nal].[Hph].[dL].[Me_dA].L.P}$PEPTIDE7086,PEPTIDE7086,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7086{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7086,PEPTIDE7086,4:R3-10:R2$$$","HallKierAlpha":"-7.38","HeavyAtomCount":"82","HeavyAtomMolWt":"1046.734","ID":"7086","Ipc":"7e+62","Kappa1":"14.56775439","Kappa2":"29.04306001","Kappa3":"16.41948727","LabuteASA":"604.9801342","MDCK":"","MaxAbsEStateIndex":"17.83608084","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.83608084","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.908206748","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.943636967","MinPartialCharge":"-0.458375098","MolLogP":"4.1985","MolMR":"309.9215","MolWt":"1134.43","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"446","Original_Name_in_Source_Literature":"L5_114","PAMPA":"-5.46","PC1":"-3.0080268","PC2":"-1.430209265","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"113.6203772","PEOE_VSA7":"110.6413328","PEOE_VSA8":"122.4157036","PEOE_VSA9":"30.15668824","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.8","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"185.6373283","SMR_VSA6":"26.94537317","SMR_VSA7":"83.63592748","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'd1-Nal', 'Hph', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 2.1692, 1.4060999999999997, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.68187306","SlogP_VSA5":"236.1795329","SlogP_VSA6":"72.50902449","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7086","TPSA":"253.04","T_PAMPA":"42.76","VSA_EState1":"791.7730724","VSA_EState10":"0.0","VSA_EState2":"157.8876957","VSA_EState3":"-19.9301968","VSA_EState4":"-5.987980566","VSA_EState5":"-67.05644264","VSA_EState6":"-92.57538373","VSA_EState7":"-71.69088249","VSA_EState8":"-77.58654853","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.134965829"},"row_index":1417,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7087,PEPTIDE7087,4:R3-10:R2$$$","HallKierAlpha":"-8.3","HeavyAtomCount":"86","HeavyAtomMolWt":"1108.752","ID":"7087","Ipc":"4.27e+61","Kappa1":"16.85095615","Kappa2":"29.19429536","Kappa3":"16.155375","LabuteASA":"614.4787077","MDCK":"","MaxAbsEStateIndex":"17.57705807","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.57705807","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.786264042","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.885711041","MinPartialCharge":"-0.458375098","MolLogP":"4.2832","MolMR":"315.9115","MolWt":"1190.4","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"4","NumAromaticHeterocycles":"0","NumAromaticRings":"4","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"462","Original_Name_in_Source_Literature":"L5_115","PAMPA":"-6.85","PC1":"-3.462884169","PC2":"-0.680941476","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"105.9590117","PEOE_VSA7":"103.2768893","PEOE_VSA8":"122.8247264","PEOE_VSA9":"34.2689639","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.02","R_RRCK":"","RingCount":"7","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.6999256","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"165.5606192","SMR_VSA6":"26.94537317","SMR_VSA7":"118.9610768","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(3,4-diF)', 'F', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.2941999999999996, 1.0159999999999998, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"71.8010095","SlogP_VSA4":"23.42235705","SlogP_VSA5":"207.068799","SlogP_VSA6":"90.63628061","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7087","TPSA":"253.04","T_PAMPA":"0.0","VSA_EState1":"772.3790516","VSA_EState10":"0.0","VSA_EState2":"157.7414473","VSA_EState3":"-19.02273058","VSA_EState4":"-9.294635485","VSA_EState5":"-66.25118522","VSA_EState6":"-100.0050116","VSA_EState7":"-64.26108528","VSA_EState8":"-65.45251745","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"4","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.111488657"},"row_index":1418,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-7.51e-17","BCUT2D_CHGLO":"-2.701464288","BCUT2D_LOGPHI":"1.26e-17","BCUT2D_LOGPLOW":"-2.897962908","BCUT2D_MRHI":"4.68e-16","BCUT2D_MRLOW":"-1.134986482","BCUT2D_MWHI":"10.16000883","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.192016564","BertzCT":"7105.881611","CHCl3_3DPSA":"225.0","Caco2":"","Chi0":"136.5855746","Chi0n":"125.1798308","Chi0v":"42.17983079","Chi1":"74.59368187","Chi1n":"63.39112003","Chi1v":"22.15505206","Chi2n":"15.28589323","Chi2v":"15.28589323","Chi3n":"9.652870623","Chi3v":"9.652870623","Chi4n":"5.945187192","Chi4v":"5.945187192","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"446.055107","EState_VSA10":"47.49347004","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"71.27944492","ExactMolWt":"1219.612926","FpDensityMorgan1":"0.806818182","FpDensityMorgan2":"1.5","FpDensityMorgan3":"2.215909091","FractionCSP3":"0.507692308","H2O_3DPSA":"181.0","HELM":"PEPTIDE7088{[ac-].P.[Me_dL].T.[d1-Nal].[Tyr(Me)].[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7088,PEPTIDE7088,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7088{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7088,PEPTIDE7088,4:R3-10:R2$$$","HallKierAlpha":"-8.5","HeavyAtomCount":"88","HeavyAtomMolWt":"1136.762","ID":"7088","Ipc":"6.86e+63","Kappa1":"17.25466897","Kappa2":"29.93543753","Kappa3":"16.55878917","LabuteASA":"628.7671361","MDCK":"","MaxAbsEStateIndex":"17.86976204","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.86976204","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.898003727","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.922616324","MinPartialCharge":"-0.496768219","MolLogP":"4.2918","MolMR":"322.4635","MolWt":"1220.426","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"4","NumAromaticHeterocycles":"0","NumAromaticRings":"4","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"474","Original_Name_in_Source_Literature":"L5_116","PAMPA":"-6.85","PC1":"-4.323504389","PC2":"-1.255563301","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"87.83175555","PEOE_VSA7":"115.3617267","PEOE_VSA8":"122.8247264","PEOE_VSA9":"44.04843348","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.16","R_RRCK":"","RingCount":"7","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3cccc4ccccc34)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(C)=O)[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc3ccc(F)c(F)c3)NC2=O)cc1","SMR_VSA1":"180.1783056","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"165.5606192","SMR_VSA6":"33.98332563","SMR_VSA7":"112.9186581","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'd1-Nal', 'Tyr(Me)', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 2.1692, 1.0245999999999995, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"8.780830095","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"71.8010095","SlogP_VSA4":"23.42235705","SlogP_VSA5":"209.8103161","SlogP_VSA6":"84.59386191","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7088","TPSA":"262.27","T_PAMPA":"0.0","VSA_EState1":"794.3988867","VSA_EState10":"0.0","VSA_EState2":"158.4002769","VSA_EState3":"-19.48614496","VSA_EState4":"-9.50341956","VSA_EState5":"-68.69403169","VSA_EState6":"-99.82392158","VSA_EState7":"-64.6767589","VSA_EState8":"-65.73787998","VSA_EState9":"-4.293673516","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"4","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.104511847"},"row_index":1419,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.1e-16","BCUT2D_CHGLO":"-2.701548662","BCUT2D_LOGPHI":"-3.64e-17","BCUT2D_LOGPLOW":"-2.897539612","BCUT2D_MRHI":"1.52e-16","BCUT2D_MRLOW":"-1.134986375","BCUT2D_MWHI":"4.78e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.188620457","BertzCT":"7073.561162","CHCl3_3DPSA":"186.0","Caco2":"","Chi0":"135.8784678","Chi0n":"126.0156536","Chi0v":"41.01565355","Chi1":"74.15923046","Chi1n":"63.85490727","Chi1v":"21.61883929","Chi2n":"14.72674253","Chi2v":"14.72674253","Chi3n":"9.286549956","Chi3v":"9.286549956","Chi4n":"5.728310372","Chi4v":"5.728310372","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"446.1333821","EState_VSA10":"51.6057457","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"69.90868636","ExactMolWt":"1167.636855","FpDensityMorgan1":"0.764705882","FpDensityMorgan2":"1.435294118","FpDensityMorgan3":"2.141176471","FractionCSP3":"0.507692308","H2O_3DPSA":"191.0","HELM":"PEPTIDE7089{[ac-].P.[Me_dL].T.[d1-Nal].[Hph].[dF].[Me_dA].L.P}$PEPTIDE7089,PEPTIDE7089,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7089{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7089,PEPTIDE7089,4:R3-10:R2$$$","HallKierAlpha":"-8.16","HeavyAtomCount":"85","HeavyAtomMolWt":"1082.767","ID":"7089","Ipc":"7.06e+62","Kappa1":"15.68892053","Kappa2":"29.57755573","Kappa3":"16.59768645","LabuteASA":"618.132461","MDCK":"","MaxAbsEStateIndex":"17.87932146","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.87932146","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.883966615","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.906826814","MinPartialCharge":"-0.458375098","MolLogP":"4.3951","MolMR":"320.6125","MolWt":"1168.447","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"4","NumAromaticHeterocycles":"0","NumAromaticRings":"4","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"456","Original_Name_in_Source_Literature":"L5_117","PAMPA":"-6.65","PC1":"-2.76416747","PC2":"-0.127991536","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"130.1286865","PEOE_VSA7":"103.9379017","PEOE_VSA8":"119.1933186","PEOE_VSA9":"37.01048102","PSA":"","Permeability":"-6.65","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"43.58","R_RRCK":"","RingCount":"7","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4021297","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"171.9335441","SMR_VSA6":"26.94537317","SMR_VSA7":"119.4114725","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'd1-Nal', 'Hph', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 2.1692, 1.4060999999999997, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"71.8010095","SlogP_VSA4":"11.78791537","SlogP_VSA5":"218.9247581","SlogP_VSA6":"102.721118","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7089","TPSA":"253.04","T_PAMPA":"3.52","VSA_EState1":"779.3480054","VSA_EState10":"0.0","VSA_EState2":"158.7220066","VSA_EState3":"-19.34624751","VSA_EState4":"-8.843478001","VSA_EState5":"-59.78842087","VSA_EState6":"-102.9470802","VSA_EState7":"-70.5767053","VSA_EState8":"-65.48474675","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"4","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.104423698"},"row_index":1420,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-4.14e-17","BCUT2D_CHGLO":"-2.701463371","BCUT2D_LOGPHI":"4.96e-17","BCUT2D_LOGPLOW":"-2.898036952","BCUT2D_MRHI":"6e-16","BCUT2D_MRLOW":"-1.134986317","BCUT2D_MWHI":"10.2975893","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.15607107","BertzCT":"6971.315097","CHCl3_3DPSA":"202.0","Caco2":"","Chi0":"133.3784678","Chi0n":"121.649547","Chi0v":"41.64954697","Chi1":"72.90923046","Chi1n":"61.67185398","Chi1v":"21.935786","Chi2n":"15.16868924","Chi2v":"15.16868924","Chi3n":"9.543237596","Chi3v":"9.543237596","Chi4n":"5.890370679","Chi4v":"5.890370679","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"439.0848636","EState_VSA10":"47.49347004","EState_VSA11":"56.3220798","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"67.16716925","ExactMolWt":"1207.592939","FpDensityMorgan1":"0.781609195","FpDensityMorgan2":"1.459770115","FpDensityMorgan3":"2.16091954","FractionCSP3":"0.5","H2O_3DPSA":"191.0","HELM":"PEPTIDE7090{[ac-].P.[Me_dL].T.[dPhe(3,4-diF)].[Phe(4-F)].[d1-Nal].[Me_dA].L.P}$PEPTIDE7090,PEPTIDE7090,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7090{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Phe(4-F)/\">[Phe(4-F)]</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7090,PEPTIDE7090,4:R3-10:R2$$$","HallKierAlpha":"-8.37","HeavyAtomCount":"87","HeavyAtomMolWt":"1127.75","ID":"7090","Ipc":"2.6499999999999997e+61","Kappa1":"17.48354484","Kappa2":"29.34823901","Kappa3":"16.5841007","LabuteASA":"617.2392726","MDCK":"","MaxAbsEStateIndex":"17.55930659","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.55930659","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.797982792","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.903462521","MinPartialCharge":"-0.458375098","MolLogP":"4.4223","MolMR":"315.8695","MolWt":"1208.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"4","NumAromaticHeterocycles":"0","NumAromaticRings":"4","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"468","Original_Name_in_Source_Literature":"L5_118","PAMPA":"-6.76","PC1":"-4.08497254","PC2":"-1.251366645","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"17.96578233","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"87.83175555","PEOE_VSA7":"115.3617267","PEOE_VSA8":"122.8247264","PEOE_VSA9":"32.89820535","PSA":"","Permeability":"-6.76","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.66","R_RRCK":"","RingCount":"7","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"175.719582","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"165.5606192","SMR_VSA6":"26.94537317","SMR_VSA7":"118.7358789","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(3,4-diF)', 'Phe(4-F)', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.2941999999999996, 1.1550999999999998, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"13.17124514","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"71.8010095","SlogP_VSA4":"29.23957789","SlogP_VSA5":"205.6980404","SlogP_VSA6":"84.59386191","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7090","TPSA":"253.04","T_PAMPA":"2.74","VSA_EState1":"778.6198902","VSA_EState10":"0.0","VSA_EState2":"157.5286517","VSA_EState3":"-19.19313306","VSA_EState4":"-9.456302152","VSA_EState5":"-69.2643208","VSA_EState6":"-99.37678756","VSA_EState7":"-64.46194499","VSA_EState8":"-65.56271996","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"4","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"3","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.110571705"},"row_index":1421,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-7.78e-17","BCUT2D_CHGLO":"-2.70155325","BCUT2D_LOGPHI":"-4.24e-17","BCUT2D_LOGPLOW":"-2.897605895","BCUT2D_MRHI":"3.92e-16","BCUT2D_MRLOW":"-1.134986366","BCUT2D_MWHI":"10.09509117","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.17052441","BertzCT":"7081.404728","CHCl3_3DPSA":"202.0","Caco2":"","Chi0":"135.8784678","Chi0n":"125.393618","Chi0v":"41.39361803","Chi1":"74.15923046","Chi1n":"63.54388951","Chi1v":"21.80782153","Chi2n":"14.91572477","Chi2v":"14.91572477","Chi3n":"9.381041074","Chi3v":"9.381041074","Chi4n":"5.775555931","Chi4v":"5.775555931","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"445.9081842","EState_VSA10":"51.6057457","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"68.53792781","ExactMolWt":"1185.627433","FpDensityMorgan1":"0.790697674","FpDensityMorgan2":"1.488372093","FpDensityMorgan3":"2.209302326","FractionCSP3":"0.507692308","H2O_3DPSA":"189.0","HELM":"PEPTIDE7091{[ac-].P.[Me_dL].T.[dPhe(4-F)].[Hph].[d1-Nal].[Me_dA].L.P}$PEPTIDE7091,PEPTIDE7091,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7091{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7091,PEPTIDE7091,4:R3-10:R2$$$","HallKierAlpha":"-8.23","HeavyAtomCount":"86","HeavyAtomMolWt":"1101.765","ID":"7091","Ipc":"2.81e+63","Kappa1":"16.28420538","Kappa2":"29.72388025","Kappa3":"16.59440091","LabuteASA":"620.8930259","MDCK":"","MaxAbsEStateIndex":"17.66348158","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.66348158","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.804100249","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.899060838","MinPartialCharge":"-0.458375098","MolLogP":"4.5342","MolMR":"320.5705","MolWt":"1186.437","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"4","NumAromaticHeterocycles":"0","NumAromaticRings":"4","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"462","Original_Name_in_Source_Literature":"L5_119","PAMPA":"-6.85","PC1":"-3.018797034","PC2":"-0.305336462","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"112.0014304","PEOE_VSA7":"116.0227391","PEOE_VSA8":"119.1933186","PEOE_VSA9":"35.63972246","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"43.2","R_RRCK":"","RingCount":"7","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.4217862","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"171.9335441","SMR_VSA6":"26.94537317","SMR_VSA7":"119.1862746","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(4-F)', 'Hph', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1550999999999998, 1.4060999999999997, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"71.8010095","SlogP_VSA4":"17.60513621","SlogP_VSA5":"217.5539995","SlogP_VSA6":"96.67869932","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7091","TPSA":"253.04","T_PAMPA":"2.21","VSA_EState1":"785.2097456","VSA_EState10":"0.0","VSA_EState2":"158.3593426","VSA_EState3":"-19.24536569","VSA_EState4":"-8.994562814","VSA_EState5":"-62.82206525","VSA_EState6":"-102.0664776","VSA_EState7":"-70.74724695","VSA_EState8":"-65.6100366","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"4","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.103443958"},"row_index":1422,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.71e-16","BCUT2D_CHGLO":"-2.701826414","BCUT2D_LOGPHI":"-1.12e-16","BCUT2D_LOGPLOW":"-2.895891298","BCUT2D_MRHI":"1.34e-18","BCUT2D_MRLOW":"-1.134986594","BCUT2D_MWHI":"2.08e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.684361577","BertzCT":"6042.392055","CHCl3_3DPSA":"208.0","Caco2":"","Chi0":"127.3120719","Chi0n":"117.9239018","Chi0v":"36.92390185","Chi1":"68.34688819","Chi1n":"59.26315556","Chi1v":"19.02708758","Chi2n":"12.90792875","Chi2v":"12.90792875","Chi3n":"7.990674101","Chi3v":"7.990674101","Chi4n":"4.802421595","Chi4v":"4.802421595","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"394.724564","EState_VSA10":"36.52740159","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"79.50399626","ExactMolWt":"1071.600469","FpDensityMorgan1":"0.857142857","FpDensityMorgan2":"1.545454545","FpDensityMorgan3":"2.220779221","FractionCSP3":"0.607142857","H2O_3DPSA":"203.0","HELM":"PEPTIDE7092{[ac-].P.[Me_dL].T.[dAbu].[Tyr(Me)].[dF].[Me_dA].L.P}$PEPTIDE7092,PEPTIDE7092,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7092{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7092,PEPTIDE7092,4:R3-10:R2$$$","HallKierAlpha":"-7.06","HeavyAtomCount":"77","HeavyAtomMolWt":"990.667","ID":"7092","Ipc":"9.07e+56","Kappa1":"13.8465342","Kappa2":"27.8254377","Kappa3":"16.00250996","LabuteASA":"566.2523076","MDCK":"","MaxAbsEStateIndex":"17.15312427","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.15312427","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.944596935","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.764767107","MinPartialCharge":"-0.496768219","MolLogP":"2.0277","MolMR":"285.1865","MolWt":"1072.315","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"422","Original_Name_in_Source_Literature":"L5_12","PAMPA":"-5.65","PC1":"-2.108152456","PC2":"-3.276271612","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"76.55639154","PEOE_VSA7":"93.31391431","PEOE_VSA8":"120.5640771","PEOE_VSA9":"37.19464069","PSA":"","Permeability":"-5.65","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.42","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O","SMR_VSA1":"168.6559584","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"172.4125113","SMR_VSA6":"33.98332563","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Tyr(Me)', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 1.0245999999999995, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"11.78791537","SlogP_VSA5":"214.7301645","SlogP_VSA6":"54.38176837","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7092","TPSA":"262.27","T_PAMPA":"30.14","VSA_EState1":"729.5642839","VSA_EState10":"0.0","VSA_EState2":"154.8986203","VSA_EState3":"-14.62567254","VSA_EState4":"-5.937644057","VSA_EState5":"-61.12920194","VSA_EState6":"-85.1331745","VSA_EState7":"-63.5436292","VSA_EState8":"-70.71300541","VSA_EState9":"-4.213909846","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.170426271"},"row_index":1423,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.35e-16","BCUT2D_CHGLO":"-2.701534155","BCUT2D_LOGPHI":"-6.92e-17","BCUT2D_LOGPLOW":"-2.896711621","BCUT2D_MRHI":"1.27e-16","BCUT2D_MRLOW":"-1.134986328","BCUT2D_MWHI":"2.89e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.678434577","BertzCT":"5913.544639","CHCl3_3DPSA":"191.0","Caco2":"","Chi0":"124.1049651","Chi0n":"114.393618","Chi0v":"36.39361803","Chi1":"66.66243678","Chi1n":"57.54388951","Chi1v":"18.80782153","Chi2n":"12.79072477","Chi2v":"12.79072477","Chi3n":"7.881041074","Chi3v":"7.881041074","Chi4n":"4.747605082","Chi4v":"4.747605082","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"387.7543206","EState_VSA10":"36.52740159","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"75.39172059","ExactMolWt":"1059.580483","FpDensityMorgan1":"0.855263158","FpDensityMorgan2":"1.526315789","FpDensityMorgan3":"2.197368421","FractionCSP3":"0.6","H2O_3DPSA":"196.0","HELM":"PEPTIDE7093{[ac-].P.[Me_dL].T.[dF].[Abu].[dPhe(4-F)].[Me_dA].L.P}$PEPTIDE7093,PEPTIDE7093,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7093{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7093,PEPTIDE7093,4:R3-10:R2$$$","HallKierAlpha":"-6.93","HeavyAtomCount":"76","HeavyAtomMolWt":"981.655","ID":"7093","Ipc":"4.06e+55","Kappa1":"14.0231151","Kappa2":"27.21618357","Kappa3":"15.58303673","LabuteASA":"554.7244442","MDCK":"","MaxAbsEStateIndex":"17.28519951","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.28519951","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.954323207","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.752781505","MinPartialCharge":"-0.458375098","MolLogP":"2.1582","MolMR":"278.5925","MolWt":"1060.279","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"416","Original_Name_in_Source_Literature":"L5_13","PAMPA":"-6.03","PC1":"-2.010369172","PC2":"-3.304269099","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"76.55639154","PEOE_VSA7":"93.31391431","PEOE_VSA8":"120.5640771","PEOE_VSA9":"26.04441257","PSA":"","Permeability":"-6.03","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.52","R_RRCK":"","RingCount":"5","SMILES":"CC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccc(F)cc2)NC1=O","SMR_VSA1":"164.1972348","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"172.4125113","SMR_VSA6":"26.94537317","SMR_VSA7":"71.32589219","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'Abu', 'dPhe(4-F)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 0.1833, 1.1550999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.60513621","SlogP_VSA5":"210.6178888","SlogP_VSA6":"54.38176837","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7093","TPSA":"253.04","T_PAMPA":"13.81","VSA_EState1":"714.5321705","VSA_EState10":"0.0","VSA_EState2":"154.2803029","VSA_EState3":"-14.55359457","VSA_EState4":"-6.017116923","VSA_EState5":"-61.47844536","VSA_EState6":"-85.5549376","VSA_EState7":"-63.36098438","VSA_EState8":"-70.43072791","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.181921842"},"row_index":1424,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.52e-16","BCUT2D_CHGLO":"-2.701825888","BCUT2D_LOGPHI":"-7.22e-17","BCUT2D_LOGPLOW":"-2.895895262","BCUT2D_MRHI":"4.37e-17","BCUT2D_MRLOW":"-1.134986431","BCUT2D_MWHI":"3.34e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.663302494","BertzCT":"5913.544639","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"124.1049651","Chi0n":"114.393618","Chi0v":"36.39361803","Chi1":"66.66243678","Chi1n":"57.54388951","Chi1v":"18.80782153","Chi2n":"12.79072477","Chi2v":"12.79072477","Chi3n":"7.881041074","Chi3v":"7.881041074","Chi4n":"4.747605082","Chi4v":"4.747605082","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"387.7543206","EState_VSA10":"36.52740159","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"75.39172059","ExactMolWt":"1059.580483","FpDensityMorgan1":"0.855263158","FpDensityMorgan2":"1.526315789","FpDensityMorgan3":"2.197368421","FractionCSP3":"0.6","H2O_3DPSA":"168.0","HELM":"PEPTIDE7094{[ac-].P.[Me_dL].T.[dAbu].[Phe(4-F)].[dF].[Me_dA].L.P}$PEPTIDE7094,PEPTIDE7094,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7094{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Phe(4-F)/\">[Phe(4-F)]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7094,PEPTIDE7094,4:R3-10:R2$$$","HallKierAlpha":"-6.93","HeavyAtomCount":"76","HeavyAtomMolWt":"981.655","ID":"7094","Ipc":"5.63e+54","Kappa1":"14.0231151","Kappa2":"27.21618357","Kappa3":"15.58303673","LabuteASA":"554.7244442","MDCK":"","MaxAbsEStateIndex":"17.07049365","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.07049365","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.931622463","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.741394326","MinPartialCharge":"-0.458375098","MolLogP":"2.1582","MolMR":"278.5925","MolWt":"1060.279","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"416","Original_Name_in_Source_Literature":"L5_14","PAMPA":"-5.59","PC1":"-1.929349306","PC2":"-3.310245033","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"76.55639154","PEOE_VSA7":"93.31391431","PEOE_VSA8":"120.5640771","PEOE_VSA9":"26.04441257","PSA":"","Permeability":"-5.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.36","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC1=O","SMR_VSA1":"164.1972348","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"172.4125113","SMR_VSA6":"26.94537317","SMR_VSA7":"71.32589219","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Phe(4-F)', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 1.1550999999999998, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.60513621","SlogP_VSA5":"210.6178888","SlogP_VSA6":"54.38176837","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7094","TPSA":"253.04","T_PAMPA":"33.8","VSA_EState1":"714.2123165","VSA_EState10":"0.0","VSA_EState2":"154.1677277","VSA_EState3":"-14.57598775","VSA_EState4":"-5.907831573","VSA_EState5":"-61.49545753","VSA_EState6":"-85.12970222","VSA_EState7":"-63.33158369","VSA_EState8":"-70.52281476","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.181921842"},"row_index":1425,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.07e-16","BCUT2D_CHGLO":"-2.701511946","BCUT2D_LOGPHI":"-4.91e-17","BCUT2D_LOGPLOW":"-2.897431736","BCUT2D_MRHI":"1.34e-16","BCUT2D_MRLOW":"-1.134986399","BCUT2D_MWHI":"2.53e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.715029195","BertzCT":"6050.165658","CHCl3_3DPSA":"185.0","Caco2":"","Chi0":"127.3120719","Chi0n":"117.3018663","Chi0v":"37.30186632","Chi1":"68.34688819","Chi1n":"58.9521378","Chi1v":"19.21606982","Chi2n":"13.09691099","Chi2v":"13.09691099","Chi3n":"8.085165219","Chi3v":"8.085165219","Chi4n":"4.849667154","Chi4v":"4.849667154","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"394.4993662","EState_VSA10":"36.52740159","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"78.1332377","ExactMolWt":"1089.591047","FpDensityMorgan1":"0.871794872","FpDensityMorgan2":"1.525641026","FpDensityMorgan3":"2.141025641","FractionCSP3":"0.607142857","H2O_3DPSA":"183.0","HELM":"PEPTIDE7095{[ac-].P.[Me_dL].T.[dPhe(4-F)].[Tyr(Me)].[dAbu].[Me_dA].L.P}$PEPTIDE7095,PEPTIDE7095,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7095{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7095,PEPTIDE7095,4:R3-10:R2$$$","HallKierAlpha":"-7.13","HeavyAtomCount":"78","HeavyAtomMolWt":"1009.665","ID":"7095","Ipc":"1.83e+57","Kappa1":"14.42478413","Kappa2":"27.95982594","Kappa3":"15.98632921","LabuteASA":"569.0128725","MDCK":"","MaxAbsEStateIndex":"17.42233748","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.42233748","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.973553759","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.825594039","MinPartialCharge":"-0.496768219","MolLogP":"2.1668","MolMR":"285.1445","MolWt":"1090.305","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"L5_15","PAMPA":"-6.85","PC1":"-2.862030629","PC2":"-3.847914078","PEOE_VSA1":"55.6224316","PEOE_VSA10":"71.80778292","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"58.42913542","PEOE_VSA7":"105.3987517","PEOE_VSA8":"120.5640771","PEOE_VSA9":"35.82388214","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.52","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"171.6756149","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"172.4125113","SMR_VSA6":"33.98332563","SMR_VSA7":"65.28347349","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(4-F)', 'Tyr(Me)', 'dAbu', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1550999999999998, 1.0245999999999995, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"4.390415048","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.60513621","SlogP_VSA5":"213.3594059","SlogP_VSA6":"48.33934966","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7095","TPSA":"262.27","T_PAMPA":"0.0","VSA_EState1":"736.2555139","VSA_EState10":"0.0","VSA_EState2":"154.8417329","VSA_EState3":"-14.73638818","VSA_EState4":"-6.241021397","VSA_EState5":"-64.19485171","VSA_EState6":"-85.04339476","VSA_EState7":"-63.8289821","VSA_EState8":"-70.66165154","VSA_EState9":"-4.224290469","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.170693047"},"row_index":1426,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.14e-16","BCUT2D_CHGLO":"-2.701826048","BCUT2D_LOGPHI":"-1.01e-16","BCUT2D_LOGPLOW":"-2.895892136","BCUT2D_MRHI":"1.62e-16","BCUT2D_MRLOW":"-1.134986586","BCUT2D_MWHI":"2.43e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.684361577","BertzCT":"6050.165658","CHCl3_3DPSA":"213.0","Caco2":"","Chi0":"127.3120719","Chi0n":"117.3018663","Chi0v":"37.30186632","Chi1":"68.34688819","Chi1n":"58.9521378","Chi1v":"19.21606982","Chi2n":"13.09691099","Chi2v":"13.09691099","Chi3n":"8.085165219","Chi3v":"8.085165219","Chi4n":"4.849667154","Chi4v":"4.849667154","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"394.4993662","EState_VSA10":"36.52740159","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"78.1332377","ExactMolWt":"1089.591047","FpDensityMorgan1":"0.871794872","FpDensityMorgan2":"1.538461538","FpDensityMorgan3":"2.192307692","FractionCSP3":"0.607142857","H2O_3DPSA":"209.0","HELM":"PEPTIDE7096{[ac-].P.[Me_dL].T.[dAbu].[Tyr(Me)].[dPhe(4-F)].[Me_dA].L.P}$PEPTIDE7096,PEPTIDE7096,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7096{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7096,PEPTIDE7096,4:R3-10:R2$$$","HallKierAlpha":"-7.13","HeavyAtomCount":"78","HeavyAtomMolWt":"1009.665","ID":"7096","Ipc":"1.93e+57","Kappa1":"14.42478413","Kappa2":"27.95982594","Kappa3":"15.98632921","LabuteASA":"569.0128725","MDCK":"","MaxAbsEStateIndex":"17.14140552","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.14140552","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.965939043","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.776485857","MinPartialCharge":"-0.496768219","MolLogP":"2.1668","MolMR":"285.1445","MolWt":"1090.305","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"L5_16","PAMPA":"-5.72","PC1":"-2.72469756","PC2":"-3.860545063","PEOE_VSA1":"55.6224316","PEOE_VSA10":"71.80778292","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"58.42913542","PEOE_VSA7":"105.3987517","PEOE_VSA8":"120.5640771","PEOE_VSA9":"35.82388214","PSA":"","Permeability":"-5.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.04","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O","SMR_VSA1":"171.6756149","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"172.4125113","SMR_VSA6":"33.98332563","SMR_VSA7":"65.28347349","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Tyr(Me)', 'dPhe(4-F)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 1.0245999999999995, 1.1550999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"4.390415048","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.60513621","SlogP_VSA5":"213.3594059","SlogP_VSA6":"48.33934966","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7096","TPSA":"262.27","T_PAMPA":"26.45","VSA_EState1":"735.6622337","VSA_EState10":"0.0","VSA_EState2":"154.6758371","VSA_EState3":"-14.74386101","VSA_EState4":"-6.07847739","VSA_EState5":"-64.04709741","VSA_EState6":"-84.49103298","VSA_EState7":"-63.73188944","VSA_EState8":"-70.85475539","VSA_EState9":"-4.224290469","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.170693047"},"row_index":1427,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.03e-16","BCUT2D_CHGLO":"-2.704249937","BCUT2D_LOGPHI":"-1.71e-16","BCUT2D_LOGPLOW":"-2.897392848","BCUT2D_MRHI":"-1.37e-16","BCUT2D_MRLOW":"-1.135057261","BCUT2D_MWHI":"9.14e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.192475238","BertzCT":"5727.060772","CHCl3_3DPSA":"200.0","Caco2":"","Chi0":"126.6408635","Chi0n":"118.0156536","Chi0v":"35.01565355","Chi1":"66.9870103","Chi1n":"59.10490727","Chi1v":"17.86883929","Chi2n":"12.10174253","Chi2v":"12.10174253","Chi3n":"7.349049956","Chi3v":"7.349049956","Chi4n":"4.447060372","Chi4v":"4.447060372","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"378.1746402","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"79.50399626","ExactMolWt":"1021.621204","FpDensityMorgan1":"0.863013699","FpDensityMorgan2":"1.534246575","FpDensityMorgan3":"2.191780822","FractionCSP3":"0.698113208","H2O_3DPSA":"199.0","HELM":"PEPTIDE7097{[ac-].P.[Me_dL].T.[dNva].L.[dF].[Me_dA].L.P}$PEPTIDE7097,PEPTIDE7097,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7097{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7097,PEPTIDE7097,4:R3-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"7097","Ipc":"4.39e+55","Kappa1":"12.43545702","Kappa2":"27.27845301","Kappa3":"16.20504113","LabuteASA":"547.9864355","MDCK":"","MaxAbsEStateIndex":"17.1933154","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.1933154","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.984669591","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.886829807","MinPartialCharge":"-0.458375098","MolLogP":"2.2126","MolMR":"272.5605","MolWt":"1022.299","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"406","Original_Name_in_Source_Literature":"L5_17","PAMPA":"-5.46","PC1":"-1.999916432","PC2":"-4.009783809","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"84.54826326","PEOE_VSA7":"87.93250799","PEOE_VSA8":"126.5279792","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.35","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"166.6606126","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"192.4892204","SMR_VSA6":"26.94537317","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'L', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 0.8193999999999995, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"238.3578642","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7097","TPSA":"253.04","T_PAMPA":"42.73","VSA_EState1":"739.7806206","VSA_EState10":"0.0","VSA_EState2":"154.4139778","VSA_EState3":"-15.35670295","VSA_EState4":"-2.978881896","VSA_EState5":"-66.44644764","VSA_EState6":"-76.26919922","VSA_EState7":"-71.19989253","VSA_EState8":"-82.52680741","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.169083378"},"row_index":1428,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.99e-16","BCUT2D_CHGLO":"-2.70536025","BCUT2D_LOGPHI":"-1.62e-16","BCUT2D_LOGPLOW":"-2.898697083","BCUT2D_MRHI":"-6.4e-17","BCUT2D_MRLOW":"-1.135037666","BCUT2D_MWHI":"1.47e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.236408465","BertzCT":"5863.071867","CHCl3_3DPSA":"192.0","Caco2":"","Chi0":"129.8479703","Chi0n":"120.9239018","Chi0v":"35.92390185","Chi1":"68.67146171","Chi1n":"60.51315556","Chi1v":"18.27708758","Chi2n":"12.40792875","Chi2v":"12.40792875","Chi3n":"7.553174101","Chi3v":"7.553174101","Chi4n":"4.549122445","Chi4v":"4.549122445","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"384.9196858","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"80.87475481","ExactMolWt":"1051.631769","FpDensityMorgan1":"0.88","FpDensityMorgan2":"1.56","FpDensityMorgan3":"2.213333333","FractionCSP3":"0.703703704","H2O_3DPSA":"192.0","HELM":"PEPTIDE7098{[ac-].P.[Me_dL].T.[dL].[Tyr(Me)].[dNva].[Me_dA].L.P}$PEPTIDE7098,PEPTIDE7098,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7098{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7098,PEPTIDE7098,4:R3-10:R2$$$","HallKierAlpha":"-6.28","HeavyAtomCount":"75","HeavyAtomMolWt":"966.645","ID":"7098","Ipc":"4.17e+57","Kappa1":"12.83122746","Kappa2":"28.02231486","Kappa3":"16.60501656","LabuteASA":"562.2748639","MDCK":"","MaxAbsEStateIndex":"17.39764328","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.39764328","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.006575495","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.964869926","MinPartialCharge":"-0.496768219","MolLogP":"2.2212","MolMR":"279.1125","MolWt":"1052.325","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"418","Original_Name_in_Source_Literature":"L5_18","PAMPA":"-6.06","PC1":"-2.845988533","PC2":"-4.550028349","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.42100714","PEOE_VSA7":"100.0173454","PEOE_VSA8":"126.5279792","PEOE_VSA9":"30.34084791","PSA":"","Permeability":"-6.06","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.33","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"174.1389926","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"192.4892204","SMR_VSA6":"33.98332563","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Tyr(Me)', 'dNva', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.0245999999999995, 0.5733999999999999, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"241.0993813","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7098","TPSA":"262.27","T_PAMPA":"","VSA_EState1":"761.5769271","VSA_EState10":"0.0","VSA_EState2":"154.9558388","VSA_EState3":"-15.48021074","VSA_EState4":"-3.166342632","VSA_EState5":"-69.28413129","VSA_EState6":"-75.66068078","VSA_EState7":"-71.4607165","VSA_EState8":"-83.03776197","VSA_EState9":"-4.276255367","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.158572027"},"row_index":1429,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.28e-16","BCUT2D_CHGLO":"-2.703800713","BCUT2D_LOGPHI":"-1.76e-16","BCUT2D_LOGPLOW":"-2.897049555","BCUT2D_MRHI":"-3.08e-17","BCUT2D_MRLOW":"-1.135071829","BCUT2D_MWHI":"1.18e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.221702738","BertzCT":"5863.071867","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"129.8479703","Chi0n":"120.9239018","Chi0v":"35.92390185","Chi1":"68.67146171","Chi1n":"60.51315556","Chi1v":"18.27708758","Chi2n":"12.40792875","Chi2v":"12.40792875","Chi3n":"7.553174101","Chi3v":"7.553174101","Chi4n":"4.549122445","Chi4v":"4.549122445","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"384.9196858","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"82.24551337","ExactMolWt":"1051.631769","FpDensityMorgan1":"0.88","FpDensityMorgan2":"1.546666667","FpDensityMorgan3":"2.186666667","FractionCSP3":"0.703703704","H2O_3DPSA":"198.0","HELM":"PEPTIDE7099{[ac-].P.[Me_dL].T.[dNva].[Tyr(Me)].[dL].[Me_dA].L.P}$PEPTIDE7099,PEPTIDE7099,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7099{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7099,PEPTIDE7099,4:R3-10:R2$$$","HallKierAlpha":"-6.28","HeavyAtomCount":"75","HeavyAtomMolWt":"966.645","ID":"7099","Ipc":"3.28e+57","Kappa1":"12.83122746","Kappa2":"28.02231486","Kappa3":"16.60501656","LabuteASA":"562.2748639","MDCK":"","MaxAbsEStateIndex":"17.28016426","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.28016426","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.996741311","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.900827898","MinPartialCharge":"-0.496768219","MolLogP":"2.2212","MolMR":"279.1125","MolWt":"1052.325","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"418","Original_Name_in_Source_Literature":"L5_19","PAMPA":"-5.86","PC1":"-2.77537448","PC2":"-4.547453796","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.42100714","PEOE_VSA7":"100.0173454","PEOE_VSA8":"126.5279792","PEOE_VSA9":"30.34084791","PSA":"","Permeability":"-5.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.86","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O","SMR_VSA1":"174.1389926","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"192.4892204","SMR_VSA6":"33.98332563","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'Tyr(Me)', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 1.0245999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"241.0993813","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7099","TPSA":"262.27","T_PAMPA":"","VSA_EState1":"761.3007918","VSA_EState10":"0.0","VSA_EState2":"154.8561054","VSA_EState3":"-15.43458996","VSA_EState4":"-3.166342632","VSA_EState5":"-69.03383595","VSA_EState6":"-75.62469626","VSA_EState7":"-71.56440045","VSA_EState8":"-82.89010996","VSA_EState9":"-4.276255367","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.158572027"},"row_index":1430,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.31e-16","BCUT2D_CHGLO":"-2.701875448","BCUT2D_LOGPHI":"-1.37e-16","BCUT2D_LOGPLOW":"-2.895246276","BCUT2D_MRHI":"6.52e-17","BCUT2D_MRLOW":"-1.134986383","BCUT2D_MWHI":"2.7e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.082098768","BertzCT":"5400.21178","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"119.1408635","Chi0n":"109.893618","Chi0v":"33.89361803","Chi1":"63.2370103","Chi1n":"55.04388951","Chi1v":"17.30782153","Chi2n":"11.79072477","Chi2v":"11.79072477","Chi3n":"7.256041074","Chi3v":"7.256041074","Chi4n":"4.316703382","Chi4v":"4.316703382","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"358.8306677","EState_VSA10":"33.78588447","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"75.39172059","ExactMolWt":"997.5648325","FpDensityMorgan1":"0.901408451","FpDensityMorgan2":"1.577464789","FpDensityMorgan3":"2.23943662","FractionCSP3":"0.68","H2O_3DPSA":"183.0","HELM":"PEPTIDE7100{[ac-].P.[Me_dL].T.[dAbu].[Phe(4-F)].[dAbu].[Me_dA].L.P}$PEPTIDE7100,PEPTIDE7100,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7100{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Phe(4-F)/\">[Phe(4-F)]</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7100,PEPTIDE7100,4:R3-10:R2$$$","HallKierAlpha":"-6.15","HeavyAtomCount":"71","HeavyAtomMolWt":"921.6","ID":"7100","Ipc":"1.45e+52","Kappa1":"12.77650447","Kappa2":"25.81178972","Kappa3":"14.94303607","LabuteASA":"523.2223511","MDCK":"","MaxAbsEStateIndex":"16.92164984","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.92164984","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.948163277","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.707787259","MinPartialCharge":"-0.458375098","MolLogP":"1.3255","MolMR":"258.7375","MolWt":"998.208","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"394","Original_Name_in_Source_Literature":"L5_2","PAMPA":"-6.56","PC1":"-1.616143857","PC2":"-4.679411917","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"94.12338772","PEOE_VSA8":"118.3034279","PEOE_VSA9":"19.19061979","PSA":"","Permeability":"-6.56","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"98.7","R_RRCK":"","RingCount":"4","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC)NC(=O)[C@H](Cc2ccc(F)cc2)NC1=O","SMR_VSA1":"161.4557177","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"179.2644034","SMR_VSA6":"26.94537317","SMR_VSA7":"35.55034716","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Phe(4-F)', 'dAbu', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 1.1550999999999998, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.60513621","SlogP_VSA5":"215.5377372","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7100","TPSA":"253.04","T_PAMPA":"4.35","VSA_EState1":"687.742275","VSA_EState10":"0.0","VSA_EState2":"151.9492917","VSA_EState3":"-14.59349437","VSA_EState4":"-2.992723962","VSA_EState5":"-61.23259692","VSA_EState6":"-73.2439856","VSA_EState7":"-63.15357688","VSA_EState8":"-75.80852233","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.186935594"},"row_index":1431,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.15e-16","BCUT2D_CHGLO":"-2.716584589","BCUT2D_LOGPHI":"-3.21e-16","BCUT2D_LOGPLOW":"-2.900030013","BCUT2D_MRHI":"-1.91e-16","BCUT2D_MRLOW":"-1.135626814","BCUT2D_MWHI":"2.26e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.992872666","BertzCT":"5531.252351","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"129.1767619","Chi0n":"121.0156536","Chi0v":"34.01565355","Chi1":"67.31158381","Chi1n":"60.35490727","Chi1v":"17.11883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"6.911549956","Chi3v":"6.911549956","Chi4n":"4.193761222","Chi4v":"4.193761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"368.369762","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1001.652505","FpDensityMorgan1":"0.76056338","FpDensityMorgan2":"1.309859155","FpDensityMorgan3":"1.85915493","FractionCSP3":"0.803921569","H2O_3DPSA":"185.0","HELM":"PEPTIDE7101{[ac-].P.[Me_dL].T.[dL].L.[dL].[Me_dA].L.P}$PEPTIDE7101,PEPTIDE7101,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7101{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7101,PEPTIDE7101,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7101","Ipc":"1.51e+57","Kappa1":"11.49193877","Kappa2":"26.94938383","Kappa3":"16.89469037","LabuteASA":"544.0089918","MDCK":"","MaxAbsEStateIndex":"17.32035539","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.32035539","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026231322","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.022890598","MinPartialCharge":"-0.458375098","MolLogP":"2.262","MolMR":"266.4165","MolWt":"1002.309","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"402","Original_Name_in_Source_Literature":"L5_20","PAMPA":"-5.34","PC1":"-3.135932412","PC2":"-5.468138261","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"100.5298968","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.57","R_RRCK":"","RingCount":"3","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"206.6719719","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"[['PAMPA', 'MDCK']]","Same_Peptides_ID":"[6496]","Same_Peptides_Permeability":"[['-5.06', '-4.86']]","Same_Peptides_Source":"['2021_Kelly']","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"258.8331232","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"6496","TPSA":"253.04","T_PAMPA":"51.84","VSA_EState1":"771.7204348","VSA_EState10":"0.0","VSA_EState2":"154.3714629","VSA_EState3":"-16.16562037","VSA_EState4":"0.0","VSA_EState5":"-81.12213715","VSA_EState6":"-66.10452407","VSA_EState7":"-66.66389875","VSA_EState8":"-101.6190506","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.157962213"},"row_index":1432,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.57e-16","BCUT2D_CHGLO":"-2.822700717","BCUT2D_LOGPHI":"-2.62e-16","BCUT2D_LOGPLOW":"-2.899809625","BCUT2D_MRHI":"-1.13e-16","BCUT2D_MRLOW":"-1.17390418","BCUT2D_MWHI":"5.69e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.208751673","BertzCT":"5559.554694","CHCl3_3DPSA":"164.0","Caco2":"","Chi0":"127.1767619","Chi0n":"119.0156536","Chi0v":"34.01565355","Chi1":"66.56158381","Chi1n":"59.60490727","Chi1v":"17.36883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"7.224049956","Chi3v":"7.224049956","Chi4n":"4.328658673","Chi4v":"4.328658673","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"367.4118276","EState_VSA10":"35.15664303","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"999.6368545","FpDensityMorgan1":"0.845070423","FpDensityMorgan2":"1.563380282","FpDensityMorgan3":"2.23943662","FractionCSP3":"0.803921569","H2O_3DPSA":"172.0","HELM":"PEPTIDE7102{[ac-].P.[Me_dL].T.[dCha].[Abu].[dNva].[Me_dA].L.P}$PEPTIDE7102,PEPTIDE7102,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7102{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7102,PEPTIDE7102,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7102","Ipc":"1.04e+57","Kappa1":"11.6419625","Kappa2":"26.94938383","Kappa3":"15.59759243","LabuteASA":"540.1932196","MDCK":"","MaxAbsEStateIndex":"17.42032083","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.42032083","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.016967385","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.01972926","MinPartialCharge":"-0.458375098","MolLogP":"2.3042","MolMR":"264.4425","MolWt":"1000.293","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"400","Original_Name_in_Source_Literature":"L5_21","PAMPA":"-5.72","PC1":"-2.953215591","PC2":"-5.164267578","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"79.34890211","PEOE_VSA7":"88.7419814","PEOE_VSA8":"129.7503642","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.55","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@H]1NC(=O)[C@H](CC)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"169.4021297","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"217.5019528","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'Abu', 'dNva', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 0.1833, 0.5733999999999999, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"266.9215871","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7102","TPSA":"253.04","T_PAMPA":"26.41","VSA_EState1":"757.549649","VSA_EState10":"0.0","VSA_EState2":"153.8291502","VSA_EState3":"-15.70462093","VSA_EState4":"0.0","VSA_EState5":"-67.58494542","VSA_EState6":"-65.13612863","VSA_EState7":"-101.4958468","VSA_EState8":"-77.04059066","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.167546539"},"row_index":1433,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.68e-16","BCUT2D_CHGLO":"-2.823379488","BCUT2D_LOGPHI":"-2.32e-16","BCUT2D_LOGPLOW":"-2.896480278","BCUT2D_MRHI":"-1.23e-16","BCUT2D_MRLOW":"-1.173910897","BCUT2D_MWHI":"5.84e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.156813697","BertzCT":"5559.554694","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"127.1767619","Chi0n":"119.0156536","Chi0v":"34.01565355","Chi1":"66.56158381","Chi1n":"59.60490727","Chi1v":"17.36883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"7.224049956","Chi3v":"7.224049956","Chi4n":"4.328658673","Chi4v":"4.328658673","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"367.4118276","EState_VSA10":"37.89816014","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.61627193","ExactMolWt":"999.6368545","FpDensityMorgan1":"0.845070423","FpDensityMorgan2":"1.563380282","FpDensityMorgan3":"2.23943662","FractionCSP3":"0.803921569","H2O_3DPSA":"187.0","HELM":"PEPTIDE7103{[ac-].P.[Me_dL].T.[dNva].[Abu].[dCha].[Me_dA].L.P}$PEPTIDE7103,PEPTIDE7103,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7103{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7103,PEPTIDE7103,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7103","Ipc":"3.1900000000000004e+56","Kappa1":"11.6419625","Kappa2":"26.94938383","Kappa3":"15.59759243","LabuteASA":"540.1932196","MDCK":"","MaxAbsEStateIndex":"17.09090265","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.09090265","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.993339131","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.870387783","MinPartialCharge":"-0.458375098","MolLogP":"2.3042","MolMR":"264.4425","MolWt":"1000.293","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"400","Original_Name_in_Source_Literature":"L5_22","PAMPA":"-5.47","PC1":"-2.766683212","PC2":"-5.118594669","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"79.34890211","PEOE_VSA7":"88.7419814","PEOE_VSA8":"129.7503642","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.15","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](CC)NC1=O","SMR_VSA1":"169.4021297","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"217.5019528","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'Abu', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 0.1833, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"266.9215871","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7103","TPSA":"253.04","T_PAMPA":"41.76","VSA_EState1":"756.7319366","VSA_EState10":"0.0","VSA_EState2":"153.5560896","VSA_EState3":"-15.61052726","VSA_EState4":"0.0","VSA_EState5":"-67.26204234","VSA_EState6":"-65.0458726","VSA_EState7":"-100.7035826","VSA_EState8":"-77.24933478","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.167546539"},"row_index":1434,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.19e-16","BCUT2D_CHGLO":"-2.823448179","BCUT2D_LOGPHI":"-2.97e-16","BCUT2D_LOGPLOW":"-2.896223523","BCUT2D_MRHI":"-1.41e-16","BCUT2D_MRLOW":"-1.173914586","BCUT2D_MWHI":"5.73e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.151187704","BertzCT":"5559.554694","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"127.1767619","Chi0n":"119.0156536","Chi0v":"34.01565355","Chi1":"66.56158381","Chi1n":"59.60490727","Chi1v":"17.36883929","Chi2n":"11.72674253","Chi2v":"11.72674253","Chi3n":"7.224049956","Chi3v":"7.224049956","Chi4n":"4.328658673","Chi4v":"4.328658673","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"367.4118276","EState_VSA10":"35.15664303","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"999.6368545","FpDensityMorgan1":"0.845070423","FpDensityMorgan2":"1.563380282","FpDensityMorgan3":"2.23943662","FractionCSP3":"0.803921569","H2O_3DPSA":"190.0","HELM":"PEPTIDE7104{[ac-].P.[Me_dL].T.[dAbu].[Nva].[dCha].[Me_dA].L.P}$PEPTIDE7104,PEPTIDE7104,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7104{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7104,PEPTIDE7104,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"71","HeavyAtomMolWt":"914.613","ID":"7104","Ipc":"2.8300000000000003e+56","Kappa1":"11.6419625","Kappa2":"26.94938383","Kappa3":"15.59759243","LabuteASA":"540.1932196","MDCK":"","MaxAbsEStateIndex":"17.00770881","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.00770881","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.987273783","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.826612351","MinPartialCharge":"-0.458375098","MolLogP":"2.3042","MolMR":"264.4425","MolWt":"1000.293","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"400","Original_Name_in_Source_Literature":"L5_23","PAMPA":"-5.32","PC1":"-2.723571221","PC2":"-5.136110035","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"79.34890211","PEOE_VSA7":"88.7419814","PEOE_VSA8":"129.7503642","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"85.6","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@@H]1NC(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NC1=O","SMR_VSA1":"169.4021297","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"217.5019528","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Nva', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 0.5733999999999999, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"266.9215871","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7104","TPSA":"253.04","T_PAMPA":"53.73","VSA_EState1":"756.6563099","VSA_EState10":"0.0","VSA_EState2":"153.5177575","VSA_EState3":"-15.60705501","VSA_EState4":"0.0","VSA_EState5":"-67.2484538","VSA_EState6":"-65.02301823","VSA_EState7":"-100.6628462","VSA_EState8":"-77.21602756","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.167546539"},"row_index":1435,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-7.84e-17","BCUT2D_CHGLO":"-2.701505989","BCUT2D_LOGPHI":"-2.58e-17","BCUT2D_LOGPLOW":"-2.897439087","BCUT2D_MRHI":"1.04e-16","BCUT2D_MRLOW":"-1.134986391","BCUT2D_MWHI":"3.86e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.715029195","BertzCT":"6055.921226","CHCl3_3DPSA":"196.0","Caco2":"","Chi0":"127.3120719","Chi0n":"116.6798308","Chi0v":"37.67983079","Chi1":"68.34688819","Chi1n":"58.64112003","Chi1v":"19.40505206","Chi2n":"13.28589323","Chi2v":"13.28589323","Chi3n":"8.215370623","Chi3v":"8.215370623","Chi4n":"4.920535493","Chi4v":"4.920535493","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"394.2741683","EState_VSA10":"36.52740159","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"76.76247915","ExactMolWt":"1107.581625","FpDensityMorgan1":"0.873417722","FpDensityMorgan2":"1.556962025","FpDensityMorgan3":"2.215189873","FractionCSP3":"0.607142857","H2O_3DPSA":"193.0","HELM":"PEPTIDE7105{[ac-].P.[Me_dL].T.[dPhe(3,4-diF)].[Tyr(Me)].[dAbu].[Me_dA].L.P}$PEPTIDE7105,PEPTIDE7105,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7105{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7105,PEPTIDE7105,4:R3-10:R2$$$","HallKierAlpha":"-7.2","HeavyAtomCount":"79","HeavyAtomMolWt":"1028.663","ID":"7105","Ipc":"6.25e+57","Kappa1":"15.01927769","Kappa2":"28.09729959","Kappa3":"16.20661675","LabuteASA":"571.7734374","MDCK":"","MaxAbsEStateIndex":"17.38530045","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.38530045","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.985272509","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.862631076","MinPartialCharge":"-0.496768219","MolLogP":"2.3059","MolMR":"285.1025","MolWt":"1108.295","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_24","PAMPA":"-5.97","PC1":"-3.568381282","PC2":"-4.237778787","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"52.38671671","PEOE_VSA7":"105.3987517","PEOE_VSA8":"120.5640771","PEOE_VSA9":"34.45312358","PSA":"","Permeability":"-5.97","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.41","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2ccc(F)c(F)c2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"174.6952714","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"172.4125113","SMR_VSA6":"33.98332563","SMR_VSA7":"65.05827562","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(3,4-diF)', 'Tyr(Me)', 'dAbu', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.2941999999999996, 1.0245999999999995, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"8.780830095","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"23.42235705","SlogP_VSA5":"211.9886474","SlogP_VSA6":"42.29693095","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7105","TPSA":"262.27","T_PAMPA":"15.84","VSA_EState1":"742.7021462","VSA_EState10":"0.0","VSA_EState2":"154.5743621","VSA_EState3":"-14.90966168","VSA_EState4":"-6.453314786","VSA_EState5":"-68.23868924","VSA_EState6":"-83.34819252","VSA_EState7":"-64.10560451","VSA_EState8":"-70.81836964","VSA_EState9":"-4.236009219","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.170905725"},"row_index":1436,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1e-16","BCUT2D_CHGLO":"-2.701825322","BCUT2D_LOGPHI":"-6.68e-17","BCUT2D_LOGPLOW":"-2.89589442","BCUT2D_MRHI":"2.44e-16","BCUT2D_MRLOW":"-1.134986579","BCUT2D_MWHI":"4.6e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.684361577","BertzCT":"6055.921226","CHCl3_3DPSA":"211.0","Caco2":"","Chi0":"127.3120719","Chi0n":"116.6798308","Chi0v":"37.67983079","Chi1":"68.34688819","Chi1n":"58.64112003","Chi1v":"19.40505206","Chi2n":"13.28589323","Chi2v":"13.28589323","Chi3n":"8.215370623","Chi3v":"8.215370623","Chi4n":"4.920535493","Chi4v":"4.920535493","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"394.2741683","EState_VSA10":"36.52740159","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"76.76247915","ExactMolWt":"1107.581625","FpDensityMorgan1":"0.873417722","FpDensityMorgan2":"1.569620253","FpDensityMorgan3":"2.253164557","FractionCSP3":"0.607142857","H2O_3DPSA":"196.0","HELM":"PEPTIDE7106{[ac-].P.[Me_dL].T.[dAbu].[Tyr(Me)].[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7106,PEPTIDE7106,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7106{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7106,PEPTIDE7106,4:R3-10:R2$$$","HallKierAlpha":"-7.2","HeavyAtomCount":"79","HeavyAtomMolWt":"1028.663","ID":"7106","Ipc":"3.11e+57","Kappa1":"15.01927769","Kappa2":"28.09729959","Kappa3":"16.20661675","LabuteASA":"571.7734374","MDCK":"","MaxAbsEStateIndex":"17.12807218","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.12807218","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.97213739","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.789819191","MinPartialCharge":"-0.496768219","MolLogP":"2.3059","MolMR":"285.1025","MolWt":"1108.295","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_25","PAMPA":"-5.75","PC1":"-3.431715242","PC2":"-4.243616385","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"52.38671671","PEOE_VSA7":"105.3987517","PEOE_VSA8":"120.5640771","PEOE_VSA9":"34.45312358","PSA":"","Permeability":"-5.75","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"66.9","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccc(F)c(F)c2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O","SMR_VSA1":"174.6952714","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"172.4125113","SMR_VSA6":"33.98332563","SMR_VSA7":"65.05827562","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Tyr(Me)', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 1.0245999999999995, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"8.780830095","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"23.42235705","SlogP_VSA5":"211.9886474","SlogP_VSA6":"42.29693095","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7106","TPSA":"262.27","T_PAMPA":"24.83","VSA_EState1":"742.0162725","VSA_EState10":"0.0","VSA_EState2":"154.4093182","VSA_EState3":"-14.88934912","VSA_EState4":"-6.290770779","VSA_EState5":"-67.94995674","VSA_EState6":"-82.90064584","VSA_EState7":"-63.97272833","VSA_EState8":"-71.01946403","VSA_EState9":"-4.236009219","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.170905725"},"row_index":1437,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.66e-16","BCUT2D_CHGLO":"-2.701911701","BCUT2D_LOGPHI":"-1.17e-16","BCUT2D_LOGPLOW":"-2.894543757","BCUT2D_MRHI":"2.95e-17","BCUT2D_MRLOW":"-1.134986507","BCUT2D_MWHI":"2.49e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.634755425","BertzCT":"5909.136271","CHCl3_3DPSA":"196.0","Caco2":"","Chi0":"123.4502646","Chi0n":"114.5156536","Chi0v":"35.51565355","Chi1":"66.0583775","Chi1n":"57.60490727","Chi1v":"18.36883929","Chi2n":"12.60174253","Chi2v":"12.60174253","Chi3n":"7.974049956","Chi3v":"7.974049956","Chi4n":"4.863207823","Chi4v":"4.863207823","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"381.9131514","EState_VSA10":"33.78588447","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"79.50399626","ExactMolWt":"1029.589904","FpDensityMorgan1":"0.864864865","FpDensityMorgan2":"1.554054054","FpDensityMorgan3":"2.22972973","FractionCSP3":"0.62962963","H2O_3DPSA":"191.0","HELM":"PEPTIDE7107{[ac-].P.[Me_dL].T.[dAbu].[Abu].[d1-Nal].[Me_dA].L.P}$PEPTIDE7107,PEPTIDE7107,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7107{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7107,PEPTIDE7107,4:R3-10:R2$$$","HallKierAlpha":"-6.6","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7107","Ipc":"1.02e+55","Kappa1":"13.13712653","Kappa2":"26.05688995","Kappa3":"14.16045808","LabuteASA":"545.9533917","MDCK":"","MaxAbsEStateIndex":"16.95665419","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.95665419","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.7326414","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.707225915","MinPartialCharge":"-0.458375098","MolLogP":"2.3396","MolMR":"276.2855","MolWt":"1030.278","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"406","Original_Name_in_Source_Literature":"L5_26","PAMPA":"-5.93","PC1":"-1.345859387","PC2":"-2.809077415","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"83.40828366","PEOE_VSA7":"92.81099874","PEOE_VSA8":"118.3034279","PEOE_VSA9":"23.30289545","PSA":"","Permeability":"-5.93","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.47","R_RRCK":"","RingCount":"5","SMILES":"CC[C@@H]1NC(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2cccc3ccccc23)NC1=O","SMR_VSA1":"161.1775783","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"179.2644034","SMR_VSA6":"26.94537317","SMR_VSA7":"47.86038245","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Abu', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 0.1833, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"11.78791537","SlogP_VSA5":"219.6500129","SlogP_VSA6":"42.29693095","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7107","TPSA":"253.04","T_PAMPA":"16.97","VSA_EState1":"705.6630062","VSA_EState10":"0.0","VSA_EState2":"153.5820002","VSA_EState3":"-18.66187895","VSA_EState4":"-2.827233446","VSA_EState5":"-58.66756133","VSA_EState6":"-77.32430251","VSA_EState7":"-63.31722718","VSA_EState8":"-76.11346958","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.19310456"},"row_index":1438,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.93e-16","BCUT2D_CHGLO":"-2.705357543","BCUT2D_LOGPHI":"-1.53e-16","BCUT2D_LOGPLOW":"-2.898700779","BCUT2D_MRHI":"8.08e-18","BCUT2D_MRLOW":"-1.135037574","BCUT2D_MWHI":"1.54e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.211253531","BertzCT":"5734.86978","CHCl3_3DPSA":"209.0","Caco2":"","Chi0":"126.6408635","Chi0n":"117.393618","Chi0v":"35.39361803","Chi1":"66.9870103","Chi1n":"58.79388951","Chi1v":"18.05782153","Chi2n":"12.29072477","Chi2v":"12.29072477","Chi3n":"7.443541074","Chi3v":"7.443541074","Chi4n":"4.494305931","Chi4v":"4.494305931","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"377.9494424","EState_VSA10":"36.52740159","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"80.87475481","ExactMolWt":"1039.611783","FpDensityMorgan1":"0.878378378","FpDensityMorgan2":"1.540540541","FpDensityMorgan3":"2.189189189","FractionCSP3":"0.698113208","H2O_3DPSA":"206.0","HELM":"PEPTIDE7108{[ac-].P.[Me_dL].T.[dL].[Phe(4-F)].[dNva].[Me_dA].L.P}$PEPTIDE7108,PEPTIDE7108,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7108{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Phe(4-F)/\">[Phe(4-F)]</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7108,PEPTIDE7108,4:R3-10:R2$$$","HallKierAlpha":"-6.15","HeavyAtomCount":"74","HeavyAtomMolWt":"957.633","ID":"7108","Ipc":"3.3300000000000003e+56","Kappa1":"12.97841894","Kappa2":"27.40339546","Kappa3":"16.17440398","LabuteASA":"550.7470004","MDCK":"","MaxAbsEStateIndex":"17.31501266","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.31501266","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.000931134","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.941497145","MinPartialCharge":"-0.458375098","MolLogP":"2.3517","MolMR":"272.5185","MolWt":"1040.289","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"412","Original_Name_in_Source_Literature":"L5_27","PAMPA":"-5.58","PC1":"-2.670339433","PC2":"-4.617826293","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.42100714","PEOE_VSA7":"100.0173454","PEOE_VSA8":"126.5279792","PEOE_VSA9":"19.19061979","PSA":"","Permeability":"-5.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.13","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"169.6802691","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"192.4892204","SMR_VSA6":"26.94537317","SMR_VSA7":"35.55034716","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Phe(4-F)', 'dNva', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1550999999999998, 0.5733999999999999, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"23.4990939","SlogP_VSA5":"236.9871056","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7108","TPSA":"253.04","T_PAMPA":"34.54","VSA_EState1":"746.156513","VSA_EState10":"0.0","VSA_EState2":"154.2249462","VSA_EState3":"-15.43052595","VSA_EState4":"-3.153835073","VSA_EState5":"-69.62423893","VSA_EState6":"-75.73006865","VSA_EState7":"-71.22252303","VSA_EState8":"-82.80360093","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.169267811"},"row_index":1439,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.95e-16","BCUT2D_CHGLO":"-2.701614715","BCUT2D_LOGPHI":"-1.28e-16","BCUT2D_LOGPLOW":"-2.897027694","BCUT2D_MRHI":"2.65e-17","BCUT2D_MRLOW":"-1.134986284","BCUT2D_MWHI":"1.89e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.711432149","BertzCT":"6024.256636","CHCl3_3DPSA":"204.0","Caco2":"","Chi0":"126.6049651","Chi0n":"117.5156536","Chi0v":"36.51565355","Chi1":"67.91243678","Chi1n":"59.10490727","Chi1v":"18.86883929","Chi2n":"12.72674253","Chi2v":"12.72674253","Chi3n":"7.849049956","Chi3v":"7.849049956","Chi4n":"4.703658673","Chi4v":"4.703658673","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"394.3524433","EState_VSA10":"42.01043581","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"74.02096203","ExactMolWt":"1055.605554","FpDensityMorgan1":"0.842105263","FpDensityMorgan2":"1.513157895","FpDensityMorgan3":"2.171052632","FractionCSP3":"0.607142857","H2O_3DPSA":"187.0","HELM":"PEPTIDE7109{[ac-].P.[Me_dL].T.[dF].[Hph].[dAbu].[Me_dA].L.P}$PEPTIDE7109,PEPTIDE7109,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7109{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7109,PEPTIDE7109,4:R3-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"76","HeavyAtomMolWt":"974.668","ID":"7109","Ipc":"4.67e+56","Kappa1":"13.51148005","Kappa2":"27.78618083","Kappa3":"15.84667772","LabuteASA":"561.1387624","MDCK":"","MaxAbsEStateIndex":"17.43684481","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43684481","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.860928653","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.804856612","MinPartialCharge":"-0.458375098","MolLogP":"2.4092","MolMR":"283.2515","MolWt":"1056.316","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"416","Original_Name_in_Source_Literature":"L5_28","PAMPA":"-5.7","PC1":"-1.733955515","PC2":"-2.670569278","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"94.68364766","PEOE_VSA7":"93.9749267","PEOE_VSA8":"116.9326693","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-5.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.64","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"163.9190955","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"178.7854362","SMR_VSA6":"26.94537317","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'Hph', 'dAbu', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 1.4060999999999997, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"11.78791537","SlogP_VSA5":"221.1030894","SlogP_VSA6":"60.42418708","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7109","TPSA":"253.04","T_PAMPA":"27.45","VSA_EState1":"727.5976165","VSA_EState10":"0.0","VSA_EState2":"154.9004441","VSA_EState3":"-14.75190923","VSA_EState4":"-5.813636233","VSA_EState5":"-59.1876028","VSA_EState6":"-86.67859588","VSA_EState7":"-69.83711254","VSA_EState8":"-70.56253725","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.17194207"},"row_index":1440,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.03e-16","BCUT2D_CHGLO":"-2.701944709","BCUT2D_LOGPHI":"-8.31e-17","BCUT2D_LOGPLOW":"-2.895483588","BCUT2D_MRHI":"3.09e-17","BCUT2D_MRLOW":"-1.13498647","BCUT2D_MWHI":"2.85e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.680296071","BertzCT":"6024.256636","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"126.6049651","Chi0n":"117.5156536","Chi0v":"36.51565355","Chi1":"67.91243678","Chi1n":"59.10490727","Chi1v":"18.86883929","Chi2n":"12.72674253","Chi2v":"12.72674253","Chi3n":"7.849049956","Chi3v":"7.849049956","Chi4n":"4.703658673","Chi4v":"4.703658673","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"394.3524433","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"76.76247915","ExactMolWt":"1055.605554","FpDensityMorgan1":"0.842105263","FpDensityMorgan2":"1.513157895","FpDensityMorgan3":"2.171052632","FractionCSP3":"0.607142857","H2O_3DPSA":"185.0","HELM":"PEPTIDE7110{[ac-].P.[Me_dL].T.[dAbu].[Hph].[dF].[Me_dA].L.P}$PEPTIDE7110,PEPTIDE7110,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7110{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7110,PEPTIDE7110,4:R3-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"76","HeavyAtomMolWt":"974.668","ID":"7110","Ipc":"3.6400000000000003e+56","Kappa1":"13.51148005","Kappa2":"27.78618083","Kappa3":"15.84667772","LabuteASA":"561.1387624","MDCK":"","MaxAbsEStateIndex":"17.1376316","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.1376316","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.860928653","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.77402968","MinPartialCharge":"-0.458375098","MolLogP":"2.4092","MolMR":"283.2515","MolWt":"1056.316","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"416","Original_Name_in_Source_Literature":"L5_29","PAMPA":"-5.53","PC1":"-1.622273343","PC2":"-2.703895825","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"94.68364766","PEOE_VSA7":"93.9749267","PEOE_VSA8":"116.9326693","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-5.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"68.32","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC1=O","SMR_VSA1":"163.9190955","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"178.7854362","SMR_VSA6":"26.94537317","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Hph', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 1.4060999999999997, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"11.78791537","SlogP_VSA5":"221.1030894","SlogP_VSA6":"60.42418708","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7110","TPSA":"253.04","T_PAMPA":"37.69","VSA_EState1":"727.0833895","VSA_EState10":"0.0","VSA_EState2":"154.7310479","VSA_EState3":"-14.77999161","VSA_EState4":"-5.651092226","VSA_EState5":"-59.16060755","VSA_EState6":"-86.0356199","VSA_EState7":"-69.76924321","VSA_EState8":"-70.75121625","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.17194207"},"row_index":1441,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.27e-16","BCUT2D_CHGLO":"-2.701911497","BCUT2D_LOGPHI":"-1.25e-16","BCUT2D_LOGPLOW":"-2.894572613","BCUT2D_MRHI":"4.87e-17","BCUT2D_MRLOW":"-1.134986453","BCUT2D_MWHI":"2.52e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.064692022","BertzCT":"5405.892869","CHCl3_3DPSA":"199.0","Caco2":"","Chi0":"119.1408635","Chi0n":"109.2715825","Chi0v":"34.2715825","Chi1":"63.2370103","Chi1n":"54.73287174","Chi1v":"17.49680377","Chi2n":"11.97970701","Chi2v":"11.97970701","Chi3n":"7.386246478","Chi3v":"7.386246478","Chi4n":"4.387571721","Chi4v":"4.387571721","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"358.6054698","EState_VSA10":"32.3740424","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"75.43280411","ExactMolWt":"1015.555411","FpDensityMorgan1":"0.902777778","FpDensityMorgan2":"1.583333333","FpDensityMorgan3":"2.222222222","FractionCSP3":"0.68","H2O_3DPSA":"199.0","HELM":"PEPTIDE7111{[ac-].P.[Me_dL].T.[dAbu].[Abu].[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7111,PEPTIDE7111,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7111{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7111,PEPTIDE7111,4:R3-10:R2$$$","HallKierAlpha":"-6.22","HeavyAtomCount":"72","HeavyAtomMolWt":"940.598","ID":"7111","Ipc":"6.35e+51","Kappa1":"13.35299843","Kappa2":"25.94545346","Kappa3":"14.69753393","LabuteASA":"525.982916","MDCK":"","MaxAbsEStateIndex":"16.83539614","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.83539614","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.951156056","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.70168084","MinPartialCharge":"-0.458375098","MolLogP":"1.4646","MolMR":"258.6955","MolWt":"1016.198","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"400","Original_Name_in_Source_Literature":"L5_3","PAMPA":"-6.56","PC1":"-2.317974657","PC2":"-5.065104986","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"47.15377141","PEOE_VSA7":"94.12338772","PEOE_VSA8":"118.3034279","PEOE_VSA9":"17.81986123","PSA":"","Permeability":"-6.56","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"116.91","R_RRCK":"","RingCount":"4","SMILES":"CC[C@@H]1NC(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccc(F)c(F)c2)NC1=O","SMR_VSA1":"164.4753742","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"179.2644034","SMR_VSA6":"26.94537317","SMR_VSA7":"35.3251493","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Abu', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 0.1833, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"23.42235705","SlogP_VSA5":"214.1669787","SlogP_VSA6":"18.12725612","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7111","TPSA":"253.04","T_PAMPA":"4.34","VSA_EState1":"693.8610195","VSA_EState10":"0.0","VSA_EState2":"151.6259519","VSA_EState3":"-14.74467167","VSA_EState4":"-3.145844558","VSA_EState5":"-65.02750829","VSA_EState6":"-71.48969366","VSA_EState7":"-63.35594713","VSA_EState8":"-76.05663943","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.187616282"},"row_index":1442,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.81e-16","BCUT2D_CHGLO":"-2.702342467","BCUT2D_LOGPHI":"-1.26e-16","BCUT2D_LOGPLOW":"-2.896720126","BCUT2D_MRHI":"1.1e-16","BCUT2D_MRLOW":"-1.134986585","BCUT2D_MWHI":"2.16e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.725014798","BertzCT":"6161.190919","CHCl3_3DPSA":"212.0","Caco2":"","Chi0":"129.8120719","Chi0n":"120.4239018","Chi0v":"37.42390185","Chi1":"69.59688819","Chi1n":"60.51315556","Chi1v":"19.27708758","Chi2n":"13.03292875","Chi2v":"13.03292875","Chi3n":"8.053174101","Chi3v":"8.053174101","Chi4n":"4.861622445","Chi4v":"4.861622445","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"401.0974889","EState_VSA10":"42.01043581","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"76.76247915","ExactMolWt":"1085.616119","FpDensityMorgan1":"0.858974359","FpDensityMorgan2":"1.551282051","FpDensityMorgan3":"2.230769231","FractionCSP3":"0.614035088","H2O_3DPSA":"199.0","HELM":"PEPTIDE7112{[ac-].P.[Me_dL].T.[dNva].[Tyr(Me)].[dF].[Me_dA].L.P}$PEPTIDE7112,PEPTIDE7112,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7112{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7112,PEPTIDE7112,4:R3-10:R2$$$","HallKierAlpha":"-7.06","HeavyAtomCount":"78","HeavyAtomMolWt":"1002.678","ID":"7112","Ipc":"9.11e+57","Kappa1":"13.9109943","Kappa2":"28.53010425","Kappa3":"16.24944847","LabuteASA":"575.4271907","MDCK":"","MaxAbsEStateIndex":"17.32340488","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.32340488","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.966992768","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.864017745","MinPartialCharge":"-0.496768219","MolLogP":"2.4178","MolMR":"289.8035","MolWt":"1086.342","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"L5_30","PAMPA":"-5.76","PC1":"-2.418929016","PC2":"-3.162309234","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"82.92931644","PEOE_VSA7":"93.31391431","PEOE_VSA8":"123.3055942","PEOE_VSA9":"37.19464069","PSA":"","Permeability":"-5.76","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"58.17","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O","SMR_VSA1":"171.3974755","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"178.7854362","SMR_VSA6":"33.98332563","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'Tyr(Me)', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 1.0245999999999995, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"11.78791537","SlogP_VSA5":"223.8446065","SlogP_VSA6":"54.38176837","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7112","TPSA":"262.27","T_PAMPA":"24.05","VSA_EState1":"749.1009569","VSA_EState10":"0.0","VSA_EState2":"155.6904163","VSA_EState3":"-14.91988999","VSA_EState4":"-6.024477692","VSA_EState5":"-61.76666258","VSA_EState6":"-86.10454523","VSA_EState7":"-70.48633937","VSA_EState8":"-70.82801441","VSA_EState9":"-4.244777193","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.161256564"},"row_index":1443,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.41e-16","BCUT2D_CHGLO":"-2.706972127","BCUT2D_LOGPHI":"-1.93e-16","BCUT2D_LOGPLOW":"-2.899373155","BCUT2D_MRHI":"-7.92e-17","BCUT2D_MRLOW":"-1.135090064","BCUT2D_MWHI":"9.8e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.272338438","BertzCT":"5963.858741","CHCl3_3DPSA":"195.0","Caco2":"","Chi0":"132.3479703","Chi0n":"123.4239018","Chi0v":"36.42390185","Chi1":"69.92146171","Chi1n":"61.76315556","Chi1v":"18.52708758","Chi2n":"12.65792875","Chi2v":"12.65792875","Chi3n":"7.615674101","Chi3v":"7.615674101","Chi4n":"4.608323295","Chi4v":"4.608323295","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"391.2926107","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"83.61627193","ExactMolWt":"1065.647419","FpDensityMorgan1":"0.828947368","FpDensityMorgan2":"1.447368421","FpDensityMorgan3":"2.065789474","FractionCSP3":"0.709090909","H2O_3DPSA":"196.0","HELM":"PEPTIDE7113{[ac-].P.[Me_dL].T.[dL].[Tyr(Me)].[dL].[Me_dA].L.P}$PEPTIDE7113,PEPTIDE7113,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7113{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7113,PEPTIDE7113,4:R3-10:R2$$$","HallKierAlpha":"-6.28","HeavyAtomCount":"76","HeavyAtomMolWt":"978.656","ID":"7113","Ipc":"4.330000000000001e+59","Kappa1":"12.9063987","Kappa2":"28.19698938","Kappa3":"16.85917384","LabuteASA":"571.449747","MDCK":"","MaxAbsEStateIndex":"17.45044487","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.45044487","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.017608658","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.000078536","MinPartialCharge":"-0.496768219","MolLogP":"2.4672","MolMR":"283.6595","MolWt":"1066.352","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"424","Original_Name_in_Source_Literature":"L5_31","PAMPA":"-5.86","PC1":"-3.334626964","PC2":"-4.624551671","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"105.9113031","PEOE_VSA8":"129.2694963","PEOE_VSA9":"30.34084791","PSA":"","Permeability":"-5.86","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.99","R_RRCK":"","RingCount":"4","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(C)=O)[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC(C)C)NC2=O)cc1","SMR_VSA1":"176.8805097","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"23.57583074","SMR_VSA5":"192.9681876","SMR_VSA6":"33.98332563","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Tyr(Me)', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.0245999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"59.0551597","SlogP_VSA4":"23.57583074","SlogP_VSA5":"244.3198656","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7113","TPSA":"262.27","T_PAMPA":"19.86","VSA_EState1":"781.3943238","VSA_EState10":"0.0","VSA_EState2":"155.6479014","VSA_EState3":"-15.72880741","VSA_EState4":"-3.220046336","VSA_EState5":"-76.30813809","VSA_EState6":"-76.46538545","VSA_EState7":"-65.98306011","VSA_EState8":"-89.6129984","VSA_EState9":"-4.307122714","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.158855371"},"row_index":1444,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.68e-16","BCUT2D_CHGLO":"-2.70613317","BCUT2D_LOGPHI":"-1.22e-16","BCUT2D_LOGPLOW":"-2.898252787","BCUT2D_MRHI":"-6.5e-18","BCUT2D_MRLOW":"-1.135038513","BCUT2D_MWHI":"1.96e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.199740375","BertzCT":"5740.661194","CHCl3_3DPSA":"189.0","Caco2":"","Chi0":"126.6408635","Chi0n":"116.7715825","Chi0v":"35.7715825","Chi1":"66.9870103","Chi1n":"58.48287174","Chi1v":"18.24680377","Chi2n":"12.47970701","Chi2v":"12.47970701","Chi3n":"7.573746478","Chi3v":"7.573746478","Chi4n":"4.56517427","Chi4v":"4.56517427","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"377.7242445","EState_VSA10":"39.2689187","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"76.76247915","ExactMolWt":"1057.602361","FpDensityMorgan1":"0.88","FpDensityMorgan2":"1.56","FpDensityMorgan3":"2.226666667","FractionCSP3":"0.698113208","H2O_3DPSA":"187.0","HELM":"PEPTIDE7114{[ac-].P.[Me_dL].T.[dL].[Nva].[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7114,PEPTIDE7114,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7114{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7114,PEPTIDE7114,4:R3-10:R2$$$","HallKierAlpha":"-6.22","HeavyAtomCount":"75","HeavyAtomMolWt":"976.631","ID":"7114","Ipc":"2.5700000000000003e+56","Kappa1":"13.53730735","Kappa2":"27.53199016","Kappa3":"16.38728171","LabuteASA":"553.5075653","MDCK":"","MaxAbsEStateIndex":"17.25145715","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.25145715","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.007692749","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.955657322","MinPartialCharge":"-0.458375098","MolLogP":"2.4908","MolMR":"272.4765","MolWt":"1058.279","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"418","Original_Name_in_Source_Literature":"L5_32","PAMPA":"-5.42","PC1":"-3.372352394","PC2":"-4.98429889","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"60.37858843","PEOE_VSA7":"100.0173454","PEOE_VSA8":"126.5279792","PEOE_VSA9":"17.81986123","PSA":"","Permeability":"-5.42","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.22","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccc(F)c(F)c2)NC1=O","SMR_VSA1":"172.6999256","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"192.4892204","SMR_VSA6":"26.94537317","SMR_VSA7":"35.3251493","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Nva', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.5733999999999999, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"29.31631474","SlogP_VSA5":"235.616347","SlogP_VSA6":"18.12725612","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7114","TPSA":"253.04","T_PAMPA":"45.21","VSA_EState1":"752.2806643","VSA_EState10":"0.0","VSA_EState2":"153.9630077","VSA_EState3":"-15.62385177","VSA_EState4":"-3.265808123","VSA_EState5":"-73.51611816","VSA_EState6":"-73.78201263","VSA_EState7":"-71.58321777","VSA_EState8":"-83.05599692","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.169403686"},"row_index":1445,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.64e-16","BCUT2D_CHGLO":"-2.701636463","BCUT2D_LOGPHI":"-1.55e-16","BCUT2D_LOGPLOW":"-2.897222999","BCUT2D_MRHI":"1.56e-16","BCUT2D_MRLOW":"-1.134986542","BCUT2D_MWHI":"3.1e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.712042136","BertzCT":"6032.030239","CHCl3_3DPSA":"198.0","Caco2":"","Chi0":"126.6049651","Chi0n":"116.893618","Chi0v":"36.89361803","Chi1":"67.91243678","Chi1n":"58.79388951","Chi1v":"19.05782153","Chi2n":"12.91572477","Chi2v":"12.91572477","Chi3n":"7.943541074","Chi3v":"7.943541074","Chi4n":"4.806805931","Chi4v":"4.806805931","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"394.1272455","EState_VSA10":"42.01043581","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"72.65020348","ExactMolWt":"1073.596133","FpDensityMorgan1":"0.857142857","FpDensityMorgan2":"1.532467532","FpDensityMorgan3":"2.207792208","FractionCSP3":"0.607142857","H2O_3DPSA":"199.0","HELM":"PEPTIDE7115{[ac-].P.[Me_dL].T.[dPhe(4-F)].[Nva].[dF].[Me_dA].L.P}$PEPTIDE7115,PEPTIDE7115,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7115{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7115,PEPTIDE7115,4:R3-10:R2$$$","HallKierAlpha":"-6.93","HeavyAtomCount":"77","HeavyAtomMolWt":"993.666","ID":"7115","Ipc":"7.1600000000000005e+56","Kappa1":"14.08234126","Kappa2":"27.91678179","Kappa3":"16.29849183","LabuteASA":"563.8993273","MDCK":"","MaxAbsEStateIndex":"17.35400504","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35400504","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.955482275","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.826537962","MinPartialCharge":"-0.458375098","MolLogP":"2.5483","MolMR":"283.2095","MolWt":"1074.306","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"422","Original_Name_in_Source_Literature":"L5_33","PAMPA":"-5.54","PC1":"-2.272407413","PC2":"-3.185783989","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"82.92931644","PEOE_VSA7":"93.31391431","PEOE_VSA8":"123.3055942","PEOE_VSA9":"26.04441257","PSA":"","Permeability":"-5.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"64.32","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@@H]1NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O","SMR_VSA1":"166.9387519","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"178.7854362","SMR_VSA6":"26.94537317","SMR_VSA7":"71.32589219","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(4-F)', 'Nva', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1550999999999998, 0.5733999999999999, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.60513621","SlogP_VSA5":"219.7323308","SlogP_VSA6":"54.38176837","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7115","TPSA":"253.04","T_PAMPA":"37.0","VSA_EState1":"733.9402668","VSA_EState10":"0.0","VSA_EState2":"155.0302665","VSA_EState3":"-14.86494932","VSA_EState4":"-6.124524331","VSA_EState5":"-62.19739921","VSA_EState6":"-86.48248283","VSA_EState7":"-70.10803961","VSA_EState8":"-70.52647132","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.172060909"},"row_index":1446,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.12e-16","BCUT2D_CHGLO":"-2.822893388","BCUT2D_LOGPHI":"-2.81e-16","BCUT2D_LOGPLOW":"-2.901481303","BCUT2D_MRHI":"-1.54e-16","BCUT2D_MRLOW":"-1.17391586","BCUT2D_MWHI":"5.33e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.259485946","BertzCT":"5659.474904","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"129.6767619","Chi0n":"121.5156536","Chi0v":"34.51565355","Chi1":"67.81158381","Chi1n":"60.85490727","Chi1v":"17.61883929","Chi2n":"11.97674253","Chi2v":"11.97674253","Chi3n":"7.286549956","Chi3v":"7.286549956","Chi4n":"4.387859523","Chi4v":"4.387859523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"373.7847525","EState_VSA10":"37.89816014","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1013.652505","FpDensityMorgan1":"0.805555556","FpDensityMorgan2":"1.472222222","FpDensityMorgan3":"2.125","FractionCSP3":"0.807692308","H2O_3DPSA":"194.0","HELM":"PEPTIDE7116{[ac-].P.[Me_dL].T.[dCha].L.[dAbu].[Me_dA].L.P}$PEPTIDE7116,PEPTIDE7116,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7116{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7116,PEPTIDE7116,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7116","Ipc":"4.7700000000000005e+58","Kappa1":"11.72515466","Kappa2":"27.12158022","Kappa3":"15.84988267","LabuteASA":"549.3681028","MDCK":"","MaxAbsEStateIndex":"17.54169279","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.54169279","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.035538221","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.095471063","MinPartialCharge":"-0.458375098","MolLogP":"2.5502","MolMR":"268.9895","MolWt":"1014.32","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"406","Original_Name_in_Source_Literature":"L5_34","PAMPA":"-5.29","PC1":"-3.457904516","PC2":"-5.239260525","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"79.82786933","PEOE_VSA7":"94.63593909","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.29","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"71.12","R_RRCK":"","RingCount":"4","SMILES":"CC[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"23.57583074","SMR_VSA5":"217.98092","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'L', 'dAbu', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 0.8193999999999995, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"270.1420714","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7116","TPSA":"253.04","T_PAMPA":"56.2","VSA_EState1":"777.6079441","VSA_EState10":"0.0","VSA_EState2":"154.6440154","VSA_EState3":"-16.03751465","VSA_EState4":"0.0","VSA_EState5":"-74.74172931","VSA_EState6":"-65.79989895","VSA_EState7":"-96.46958581","VSA_EState8":"-83.53656409","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.167783711"},"row_index":1447,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.61e-16","BCUT2D_CHGLO":"-2.8235765","BCUT2D_LOGPHI":"-2.33e-16","BCUT2D_LOGPLOW":"-2.897794136","BCUT2D_MRHI":"-1.17e-16","BCUT2D_MRLOW":"-1.173922911","BCUT2D_MWHI":"5.41e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.194445109","BertzCT":"5659.474904","CHCl3_3DPSA":"195.0","Caco2":"","Chi0":"129.6767619","Chi0n":"121.5156536","Chi0v":"34.51565355","Chi1":"67.81158381","Chi1n":"60.85490727","Chi1v":"17.61883929","Chi2n":"11.97674253","Chi2v":"11.97674253","Chi3n":"7.286549956","Chi3v":"7.286549956","Chi4n":"4.387859523","Chi4v":"4.387859523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"373.7847525","EState_VSA10":"37.89816014","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1013.652505","FpDensityMorgan1":"0.805555556","FpDensityMorgan2":"1.472222222","FpDensityMorgan3":"2.125","FractionCSP3":"0.807692308","H2O_3DPSA":"177.0","HELM":"PEPTIDE7117{[ac-].P.[Me_dL].T.[dAbu].L.[dCha].[Me_dA].L.P}$PEPTIDE7117,PEPTIDE7117,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7117{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7117,PEPTIDE7117,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7117","Ipc":"4.6500000000000004e+58","Kappa1":"11.72515466","Kappa2":"27.12158022","Kappa3":"15.84988267","LabuteASA":"549.3681028","MDCK":"","MaxAbsEStateIndex":"17.09479559","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.09479559","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.002075782","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.882087558","MinPartialCharge":"-0.458375098","MolLogP":"2.5502","MolMR":"268.9895","MolWt":"1014.32","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"406","Original_Name_in_Source_Literature":"L5_35","PAMPA":"-6.18","PC1":"-3.205968302","PC2":"-5.208349808","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"79.82786933","PEOE_VSA7":"94.63593909","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.18","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"40.17","R_RRCK":"","RingCount":"4","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"23.57583074","SMR_VSA5":"217.98092","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'L', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 0.8193999999999995, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"270.1420714","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7117","TPSA":"253.04","T_PAMPA":"10.08","VSA_EState1":"776.5140964","VSA_EState10":"0.0","VSA_EState2":"154.2712214","VSA_EState3":"-15.89780021","VSA_EState4":"0.0","VSA_EState5":"-74.36844552","VSA_EState6":"-65.67365839","VSA_EState7":"-95.38117624","VSA_EState8":"-83.79757083","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.167783711"},"row_index":1448,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.46e-16","BCUT2D_CHGLO":"-2.702342007","BCUT2D_LOGPHI":"-5.62e-17","BCUT2D_LOGPLOW":"-2.896720952","BCUT2D_MRHI":"1.04e-16","BCUT2D_MRLOW":"-1.134986577","BCUT2D_MWHI":"2.48e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.725014798","BertzCT":"6168.999927","CHCl3_3DPSA":"215.0","Caco2":"","Chi0":"129.8120719","Chi0n":"119.8018663","Chi0v":"37.80186632","Chi1":"69.59688819","Chi1n":"60.2021378","Chi1v":"19.46606982","Chi2n":"13.22191099","Chi2v":"13.22191099","Chi3n":"8.147665219","Chi3v":"8.147665219","Chi4n":"4.908868004","Chi4v":"4.908868004","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"400.8722911","EState_VSA10":"39.2689187","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"78.1332377","ExactMolWt":"1103.606697","FpDensityMorgan1":"0.873417722","FpDensityMorgan2":"1.544303797","FpDensityMorgan3":"2.202531646","FractionCSP3":"0.614035088","H2O_3DPSA":"210.0","HELM":"PEPTIDE7118{[ac-].P.[Me_dL].T.[dNva].[Tyr(Me)].[dPhe(4-F)].[Me_dA].L.P}$PEPTIDE7118,PEPTIDE7118,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7118{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7118,PEPTIDE7118,4:R3-10:R2$$$","HallKierAlpha":"-7.13","HeavyAtomCount":"79","HeavyAtomMolWt":"1021.676","ID":"7118","Ipc":"2.79e+58","Kappa1":"14.48349229","Kappa2":"28.66062589","Kappa3":"16.70096098","LabuteASA":"578.1877556","MDCK":"","MaxAbsEStateIndex":"17.31168613","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.31168613","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.98680639","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.875736495","MinPartialCharge":"-0.496768219","MolLogP":"2.5569","MolMR":"289.7615","MolWt":"1104.332","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_36","PAMPA":"-5.75","PC1":"-3.034446125","PC2":"-3.766634525","PEOE_VSA1":"55.6224316","PEOE_VSA10":"71.80778292","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"64.80206032","PEOE_VSA7":"105.3987517","PEOE_VSA8":"123.3055942","PEOE_VSA9":"35.82388214","PSA":"","Permeability":"-5.75","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.75","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O","SMR_VSA1":"174.417132","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"178.7854362","SMR_VSA6":"33.98332563","SMR_VSA7":"65.28347349","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'Tyr(Me)', 'dPhe(4-F)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 1.0245999999999995, 1.1550999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"4.390415048","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.60513621","SlogP_VSA5":"222.473848","SlogP_VSA6":"48.33934966","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7118","TPSA":"262.27","T_PAMPA":"24.95","VSA_EState1":"755.2106255","VSA_EState10":"0.0","VSA_EState2":"155.467633","VSA_EState3":"-15.03807846","VSA_EState4":"-6.165311025","VSA_EState5":"-64.70695389","VSA_EState6":"-85.44000787","VSA_EState7":"-70.68793295","VSA_EState8":"-70.9681498","VSA_EState9":"-4.255157816","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.161367818"},"row_index":1449,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-5.47e-17","BCUT2D_CHGLO":"-2.701524186","BCUT2D_LOGPHI":"-2.41e-17","BCUT2D_LOGPLOW":"-2.896723426","BCUT2D_MRHI":"3.69e-16","BCUT2D_MRLOW":"-1.134986305","BCUT2D_MWHI":"10.14026077","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.678434577","BertzCT":"5928.64461","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"124.1049651","Chi0n":"112.5275114","Chi0v":"37.52751145","Chi1":"66.66243678","Chi1n":"56.61083622","Chi1v":"19.37476824","Chi2n":"13.35767148","Chi2v":"13.35767148","Chi3n":"8.235943","Chi3v":"8.235943","Chi4n":"4.936587318","Chi4v":"4.936587318","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"387.078727","EState_VSA10":"36.52740159","EState_VSA11":"60.71249485","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"71.27944492","ExactMolWt":"1113.552217","FpDensityMorgan1":"0.82278481","FpDensityMorgan2":"1.455696203","FpDensityMorgan3":"2.075949367","FractionCSP3":"0.6","H2O_3DPSA":"176.0","HELM":"PEPTIDE7119{[ac-].P.[Me_dL].T.[dPhe(3,4-diF)].[Abu].[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7119,PEPTIDE7119,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7119{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7119,PEPTIDE7119,4:R3-10:R2$$$","HallKierAlpha":"-7.14","HeavyAtomCount":"79","HeavyAtomMolWt":"1038.649","ID":"7119","Ipc":"1.7e+55","Kappa1":"15.85408937","Kappa2":"27.63813161","Kappa3":"16.0117287","LabuteASA":"563.0061389","MDCK":"","MaxAbsEStateIndex":"17.20482914","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.20482914","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.982620927","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.833151875","MinPartialCharge":"-0.458375098","MolLogP":"2.5755","MolMR":"278.4665","MolWt":"1114.249","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"24","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_37","PAMPA":"-5.6","PC1":"-4.050454349","PC2":"-4.203527573","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"30.32809376","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"22.35619737","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"46.344298","PEOE_VSA7":"105.3987517","PEOE_VSA8":"120.5640771","PEOE_VSA9":"21.9321369","PSA":"","Permeability":"-5.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.77","R_RRCK":"","RingCount":"5","SMILES":"CC[C@@H]1NC(=O)[C@@H](Cc2ccc(F)c(F)c2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccc(F)c(F)c2)NC1=O","SMR_VSA1":"173.2562043","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"172.4125113","SMR_VSA6":"26.94537317","SMR_VSA7":"70.65029859","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(3,4-diF)', 'Abu', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.2941999999999996, 0.1833, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"17.56166019","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"35.05679873","SlogP_VSA5":"206.5056132","SlogP_VSA6":"36.25451225","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7119","TPSA":"253.04","T_PAMPA":"33.19","VSA_EState1":"733.386054","VSA_EState10":"0.0","VSA_EState2":"153.5201297","VSA_EState3":"-15.0111542","VSA_EState4":"-6.556062501","VSA_EState5":"-72.40146571","VSA_EState6":"-81.50895109","VSA_EState7":"-64.09592925","VSA_EState8":"-70.9159543","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"4","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.144060437"},"row_index":1450,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.92e-16","BCUT2D_CHGLO":"-2.710265351","BCUT2D_LOGPHI":"-1.75e-16","BCUT2D_LOGPLOW":"-2.89904105","BCUT2D_MRHI":"-2.94e-18","BCUT2D_MRLOW":"-1.13537119","BCUT2D_MWHI":"1.32e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.248983967","BertzCT":"5835.331258","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"129.1408635","Chi0n":"119.893618","Chi0v":"35.89361803","Chi1":"68.2370103","Chi1n":"60.04388951","Chi1v":"18.30782153","Chi2n":"12.54072477","Chi2v":"12.54072477","Chi3n":"7.506041074","Chi3v":"7.506041074","Chi4n":"4.553506781","Chi4v":"4.553506781","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"384.3223673","EState_VSA10":"39.2689187","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"80.87475481","ExactMolWt":"1053.627433","FpDensityMorgan1":"0.826666667","FpDensityMorgan2":"1.426666667","FpDensityMorgan3":"2.04","FractionCSP3":"0.703703704","H2O_3DPSA":"170.0","HELM":"PEPTIDE7120{[ac-].P.[Me_dL].T.[dPhe(4-F)].L.[dL].[Me_dA].L.P}$PEPTIDE7120,PEPTIDE7120,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7120{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7120,PEPTIDE7120,4:R3-10:R2$$$","HallKierAlpha":"-6.15","HeavyAtomCount":"75","HeavyAtomMolWt":"969.644","ID":"7120","Ipc":"6.98e+57","Kappa1":"13.04938473","Kappa2":"27.58136818","Kappa3":"16.92392696","LabuteASA":"559.9218836","MDCK":"","MaxAbsEStateIndex":"17.3978512","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.3978512","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.00424275","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.918823321","MinPartialCharge":"-0.458375098","MolLogP":"2.5977","MolMR":"277.0655","MolWt":"1054.316","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"418","Original_Name_in_Source_Literature":"L5_38","PAMPA":"-5.6","PC1":"-3.159832444","PC2":"-4.654028637","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"105.9113031","PEOE_VSA8":"129.2694963","PEOE_VSA9":"19.19061979","PSA":"","Permeability":"-5.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"52.38","R_RRCK":"","RingCount":"4","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.4217862","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"23.57583074","SMR_VSA5":"192.9681876","SMR_VSA6":"26.94537317","SMR_VSA7":"35.55034716","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(4-F)', 'L', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1550999999999998, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"29.39305158","SlogP_VSA5":"240.2075899","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7120","TPSA":"253.04","T_PAMPA":"33.06","VSA_EState1":"765.9133516","VSA_EState10":"0.0","VSA_EState2":"154.9494195","VSA_EState3":"-15.67039449","VSA_EState4":"-3.294555834","VSA_EState5":"-76.55070753","VSA_EState6":"-76.78304279","VSA_EState7":"-65.72230892","VSA_EState8":"-89.17509483","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.169483392"},"row_index":1451,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.76e-16","BCUT2D_CHGLO":"-2.709916926","BCUT2D_LOGPHI":"-1.47e-16","BCUT2D_LOGPLOW":"-2.899725535","BCUT2D_MRHI":"-2.58e-17","BCUT2D_MRLOW":"-1.135352262","BCUT2D_MWHI":"1.15e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.242164512","BertzCT":"5835.331258","CHCl3_3DPSA":"170.0","Caco2":"","Chi0":"129.1408635","Chi0n":"119.893618","Chi0v":"35.89361803","Chi1":"68.2370103","Chi1n":"60.04388951","Chi1v":"18.30782153","Chi2n":"12.54072477","Chi2v":"12.54072477","Chi3n":"7.506041074","Chi3v":"7.506041074","Chi4n":"4.553506781","Chi4v":"4.553506781","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"384.3223673","EState_VSA10":"39.2689187","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"80.87475481","ExactMolWt":"1053.627433","FpDensityMorgan1":"0.826666667","FpDensityMorgan2":"1.426666667","FpDensityMorgan3":"2.013333333","FractionCSP3":"0.703703704","H2O_3DPSA":"169.0","HELM":"PEPTIDE7121{[ac-].P.[Me_dL].T.[dL].L.[dPhe(4-F)].[Me_dA].L.P}$PEPTIDE7121,PEPTIDE7121,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7121{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7121,PEPTIDE7121,4:R3-10:R2$$$","HallKierAlpha":"-6.15","HeavyAtomCount":"75","HeavyAtomMolWt":"969.644","ID":"7121","Ipc":"4.23e+57","Kappa1":"13.04938473","Kappa2":"27.58136818","Kappa3":"16.92392696","LabuteASA":"559.9218836","MDCK":"","MaxAbsEStateIndex":"17.35187726","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.35187726","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.016296401","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.997799195","MinPartialCharge":"-0.458375098","MolLogP":"2.5977","MolMR":"277.0655","MolWt":"1054.316","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"418","Original_Name_in_Source_Literature":"L5_39","PAMPA":"-5.54","PC1":"-3.193391073","PC2":"-4.677898464","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"105.9113031","PEOE_VSA8":"129.2694963","PEOE_VSA9":"19.19061979","PSA":"","Permeability":"-5.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"107.51","R_RRCK":"","RingCount":"4","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.4217862","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"23.57583074","SMR_VSA5":"192.9681876","SMR_VSA6":"26.94537317","SMR_VSA7":"35.55034716","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'dPhe(4-F)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.1550999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"29.39305158","SlogP_VSA5":"240.2075899","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7121","TPSA":"253.04","T_PAMPA":"36.85","VSA_EState1":"765.8723419","VSA_EState10":"0.0","VSA_EState2":"154.9829905","VSA_EState3":"-15.76910886","VSA_EState4":"-3.132011827","VSA_EState5":"-76.70362928","VSA_EState6":"-76.30265006","VSA_EState7":"-65.81767762","VSA_EState8":"-89.46358806","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.169483392"},"row_index":1452,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.91e-16","BCUT2D_CHGLO":"-2.701958077","BCUT2D_LOGPHI":"-1.17e-16","BCUT2D_LOGPLOW":"-2.895486473","BCUT2D_MRHI":"5.92e-18","BCUT2D_MRLOW":"-1.134987069","BCUT2D_MWHI":"1.4e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.136975635","BertzCT":"5644.841018","CHCl3_3DPSA":"212.0","Caco2":"","Chi0":"124.8479703","Chi0n":"115.9239018","Chi0v":"34.92390185","Chi1":"66.17146171","Chi1n":"58.01315556","Chi1v":"17.77708758","Chi2n":"12.03292875","Chi2v":"12.03292875","Chi3n":"7.428174101","Chi3v":"7.428174101","Chi4n":"4.430720745","Chi4v":"4.430720745","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"372.173836","EState_VSA10":"33.78588447","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"82.24551337","ExactMolWt":"1023.600469","FpDensityMorgan1":"0.917808219","FpDensityMorgan2":"1.643835616","FpDensityMorgan3":"2.315068493","FractionCSP3":"0.692307692","H2O_3DPSA":"175.0","HELM":"PEPTIDE7122{[ac-].P.[Me_dL].T.[dAbu].[Tyr(Me)].[dNva].[Me_dA].L.P}$PEPTIDE7122,PEPTIDE7122,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7122{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7122,PEPTIDE7122,4:R3-10:R2$$$","HallKierAlpha":"-6.28","HeavyAtomCount":"73","HeavyAtomMolWt":"942.623","ID":"7122","Ipc":"1.42e+55","Kappa1":"12.68555219","Kappa2":"27.13583175","Kappa3":"15.61582778","LabuteASA":"543.9250977","MDCK":"","MaxAbsEStateIndex":"17.05708205","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.05708205","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.964840801","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.76636865","MinPartialCharge":"-0.496768219","MolLogP":"1.5851","MolMR":"269.9485","MolWt":"1024.271","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"406","Original_Name_in_Source_Literature":"L5_4","PAMPA":"-6.85","PC1":"-1.996471001","PC2":"-4.576855932","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"59.56911502","PEOE_VSA7":"94.12338772","PEOE_VSA8":"121.044945","PEOE_VSA9":"30.34084791","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.16","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"168.6559584","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"185.6373283","SMR_VSA6":"33.98332563","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Tyr(Me)', 'dNva', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 1.0245999999999995, 0.5733999999999999, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"59.0551597","SlogP_VSA4":"11.78791537","SlogP_VSA5":"228.7644549","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7122","TPSA":"262.27","T_PAMPA":"0.0","VSA_EState1":"722.1036143","VSA_EState10":"0.0","VSA_EState2":"153.3722469","VSA_EState3":"-14.89177583","VSA_EState4":"-3.058935225","VSA_EState5":"-61.45342126","VSA_EState6":"-73.9793024","VSA_EState7":"-69.9747142","VSA_EState8":"-76.23652493","VSA_EState9":"-4.214520673","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.166590187"},"row_index":1453,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.79e-16","BCUT2D_CHGLO":"-2.702646551","BCUT2D_LOGPHI":"-1.29e-16","BCUT2D_LOGPLOW":"-2.89836531","BCUT2D_MRHI":"1.43e-17","BCUT2D_MRLOW":"-1.135071778","BCUT2D_MWHI":"2.49e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.772524417","BertzCT":"6262.749249","CHCl3_3DPSA":"201.0","Caco2":"","Chi0":"132.3120719","Chi0n":"122.9239018","Chi0v":"37.92390185","Chi1":"70.84688819","Chi1n":"61.76315556","Chi1v":"19.52708758","Chi2n":"13.28292875","Chi2v":"13.28292875","Chi3n":"8.115674101","Chi3v":"8.115674101","Chi4n":"4.920823295","Chi4v":"4.920823295","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"407.4704138","EState_VSA10":"46.12271148","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"75.39172059","ExactMolWt":"1099.631769","FpDensityMorgan1":"0.810126582","FpDensityMorgan2":"1.430379747","FpDensityMorgan3":"2.037974684","FractionCSP3":"0.620689655","H2O_3DPSA":"201.0","HELM":"PEPTIDE7123{[ac-].P.[Me_dL].T.[dF].[Tyr(Me)].[dL].[Me_dA].L.P}$PEPTIDE7123,PEPTIDE7123,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7123{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7123,PEPTIDE7123,4:R3-10:R2$$$","HallKierAlpha":"-7.06","HeavyAtomCount":"79","HeavyAtomMolWt":"1014.689","ID":"7123","Ipc":"7.460000000000001e+59","Kappa1":"13.97734895","Kappa2":"28.7098534","Kappa3":"16.97325781","LabuteASA":"584.6020739","MDCK":"","MaxAbsEStateIndex":"17.55794067","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.55794067","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.985239463","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.866011259","MinPartialCharge":"-0.496768219","MolLogP":"2.6638","MolMR":"294.3505","MolWt":"1100.369","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_40","PAMPA":"-5.81","PC1":"-2.973894157","PC2":"-3.188523611","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"83.40828366","PEOE_VSA7":"99.207872","PEOE_VSA8":"126.0471113","PEOE_VSA9":"37.19464069","PSA":"","Permeability":"-5.81","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"58.82","R_RRCK":"","RingCount":"5","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(C)=O)[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC(C)C)NC2=O)cc1","SMR_VSA1":"174.1389926","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"33.98332563","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'Tyr(Me)', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 1.0245999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.68187306","SlogP_VSA5":"227.0650908","SlogP_VSA6":"54.38176837","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7123","TPSA":"262.27","T_PAMPA":"22.01","VSA_EState1":"769.172503","VSA_EState10":"0.0","VSA_EState2":"156.4521416","VSA_EState3":"-15.09478352","VSA_EState4":"-6.273855333","VSA_EState5":"-68.68317783","VSA_EState6":"-87.64692288","VSA_EState7":"-64.8239867","VSA_EState8":"-77.15960709","VSA_EState9":"-4.27564454","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.16142502"},"row_index":1454,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.69e-16","BCUT2D_CHGLO":"-2.705042435","BCUT2D_LOGPHI":"-1.39e-16","BCUT2D_LOGPLOW":"-2.899074241","BCUT2D_MRHI":"4.05e-17","BCUT2D_MRLOW":"-1.135037348","BCUT2D_MWHI":"2.07e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.767123479","BertzCT":"6262.749249","CHCl3_3DPSA":"186.0","Caco2":"","Chi0":"132.3120719","Chi0n":"122.9239018","Chi0v":"37.92390185","Chi1":"70.84688819","Chi1n":"61.76315556","Chi1v":"19.52708758","Chi2n":"13.28292875","Chi2v":"13.28292875","Chi3n":"8.115674101","Chi3v":"8.115674101","Chi4n":"4.920823295","Chi4v":"4.920823295","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"407.4704138","EState_VSA10":"46.12271148","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"75.39172059","ExactMolWt":"1099.631769","FpDensityMorgan1":"0.810126582","FpDensityMorgan2":"1.455696203","FpDensityMorgan3":"2.113924051","FractionCSP3":"0.620689655","H2O_3DPSA":"186.0","HELM":"PEPTIDE7124{[ac-].P.[Me_dL].T.[dL].[Tyr(Me)].[dF].[Me_dA].L.P}$PEPTIDE7124,PEPTIDE7124,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7124{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7124,PEPTIDE7124,4:R3-10:R2$$$","HallKierAlpha":"-7.06","HeavyAtomCount":"79","HeavyAtomMolWt":"1014.689","ID":"7124","Ipc":"3.1899999999999997e+60","Kappa1":"13.97734895","Kappa2":"28.7098534","Kappa3":"16.97325781","LabuteASA":"584.6020739","MDCK":"","MaxAbsEStateIndex":"17.49368549","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.49368549","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.989388601","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.963268383","MinPartialCharge":"-0.496768219","MolLogP":"2.6638","MolMR":"294.3505","MolWt":"1100.369","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_41","PAMPA":"-5.72","PC1":"-2.975000769","PC2":"-3.220643917","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"83.40828366","PEOE_VSA7":"99.207872","PEOE_VSA8":"126.0471113","PEOE_VSA9":"37.19464069","PSA":"","Permeability":"-5.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.06","R_RRCK":"","RingCount":"5","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(C)=O)[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc3ccccc3)NC2=O)cc1","SMR_VSA1":"174.1389926","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"33.98332563","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Tyr(Me)', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.0245999999999995, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.68187306","SlogP_VSA5":"227.0650908","SlogP_VSA6":"54.38176837","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7124","TPSA":"262.27","T_PAMPA":"26.06","VSA_EState1":"769.2105465","VSA_EState10":"0.0","VSA_EState2":"156.4822122","VSA_EState3":"-15.21410744","VSA_EState4":"-6.111311326","VSA_EState5":"-68.95685864","VSA_EState6":"-87.07591595","VSA_EState7":"-64.94857874","VSA_EState8":"-77.44367547","VSA_EState9":"-4.27564454","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.16142502"},"row_index":1455,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.63e-16","BCUT2D_CHGLO":"-2.823451488","BCUT2D_LOGPHI":"-2.49e-16","BCUT2D_LOGPLOW":"-2.897014122","BCUT2D_MRHI":"-1.45e-16","BCUT2D_MRLOW":"-1.173914745","BCUT2D_MWHI":"1.03e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.198619264","BertzCT":"5676.984679","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"129.6767619","Chi0n":"121.5156536","Chi0v":"34.51565355","Chi1":"67.81158381","Chi1n":"60.85490727","Chi1v":"17.61883929","Chi2n":"11.85174253","Chi2v":"11.85174253","Chi3n":"7.286549956","Chi3v":"7.286549956","Chi4n":"4.387859523","Chi4v":"4.387859523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"373.7847525","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.61627193","ExactMolWt":"1013.652505","FpDensityMorgan1":"0.819444444","FpDensityMorgan2":"1.486111111","FpDensityMorgan3":"2.111111111","FractionCSP3":"0.807692308","H2O_3DPSA":"167.0","HELM":"PEPTIDE7125{[ac-].P.[Me_dL].T.[dNva].[Nva].[dCha].[Me_dA].L.P}$PEPTIDE7125,PEPTIDE7125,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7125{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7125,PEPTIDE7125,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7125","Ipc":"1.6800000000000002e+58","Kappa1":"11.72515466","Kappa2":"27.66837252","Kappa3":"15.84988267","LabuteASA":"549.3681028","MDCK":"","MaxAbsEStateIndex":"17.17798942","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.17798942","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.00814113","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.925862989","MinPartialCharge":"-0.458375098","MolLogP":"2.6943","MolMR":"269.0595","MolWt":"1014.32","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"406","Original_Name_in_Source_Literature":"L5_42","PAMPA":"-5.4","PC1":"-3.116925979","PC2":"-4.991742852","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"85.72182701","PEOE_VSA7":"88.7419814","PEOE_VSA8":"132.4918813","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"75.36","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@@H]1NC(=O)[C@@H](CCC)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NC1=O","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"223.8748777","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'Nva', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 0.5733999999999999, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"276.0360291","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7125","TPSA":"253.04","T_PAMPA":"46.79","VSA_EState1":"776.1277569","VSA_EState10":"0.0","VSA_EState2":"154.3095535","VSA_EState3":"-15.90127246","VSA_EState4":"0.0","VSA_EState5":"-67.8933109","VSA_EState6":"-65.69651276","VSA_EState7":"-107.9067664","VSA_EState8":"-77.37278123","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.158314125"},"row_index":1456,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.49e-16","BCUT2D_CHGLO":"-2.702057689","BCUT2D_LOGPHI":"-1.01e-16","BCUT2D_LOGPLOW":"-2.895049144","BCUT2D_MRHI":"8.95e-18","BCUT2D_MRLOW":"-1.134986738","BCUT2D_MWHI":"1.58e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.668901793","BertzCT":"6027.492586","CHCl3_3DPSA":"186.0","Caco2":"","Chi0":"125.9502646","Chi0n":"117.0156536","Chi0v":"36.01565355","Chi1":"67.3083775","Chi1n":"58.85490727","Chi1v":"18.61883929","Chi2n":"12.72674253","Chi2v":"12.72674253","Chi3n":"8.036549956","Chi3v":"8.036549956","Chi4n":"4.922408673","Chi4v":"4.922408673","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"388.2860763","EState_VSA10":"36.52740159","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"79.50399626","ExactMolWt":"1043.605554","FpDensityMorgan1":"0.88","FpDensityMorgan2":"1.613333333","FpDensityMorgan3":"2.333333333","FractionCSP3":"0.636363636","H2O_3DPSA":"171.0","HELM":"PEPTIDE7126{[ac-].P.[Me_dL].T.[dAbu].[Nva].[d1-Nal].[Me_dA].L.P}$PEPTIDE7126,PEPTIDE7126,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7126{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7126,PEPTIDE7126,4:R3-10:R2$$$","HallKierAlpha":"-6.6","HeavyAtomCount":"75","HeavyAtomMolWt":"962.657","ID":"7126","Ipc":"2.46e+56","Kappa1":"13.20459774","Kappa2":"26.74944856","Kappa3":"14.8350784","LabuteASA":"555.1282748","MDCK":"","MaxAbsEStateIndex":"17.04374097","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.04374097","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.761472459","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.762701122","MinPartialCharge":"-0.458375098","MolLogP":"2.7297","MolMR":"280.9025","MolWt":"1044.305","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"412","Original_Name_in_Source_Literature":"L5_43","PAMPA":"-5.62","PC1":"-1.563725138","PC2":"-2.73574878","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"89.78120856","PEOE_VSA7":"92.81099874","PEOE_VSA8":"121.044945","PEOE_VSA9":"23.30289545","PSA":"","Permeability":"-5.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"89.19","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@@H]1NC(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2cccc3ccccc23)NC1=O","SMR_VSA1":"163.9190955","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"185.6373283","SMR_VSA6":"26.94537317","SMR_VSA7":"47.86038245","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Nva', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 0.5733999999999999, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"11.78791537","SlogP_VSA5":"228.7644549","SlogP_VSA6":"42.29693095","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7126","TPSA":"253.04","T_PAMPA":"31.57","VSA_EState1":"724.9172184","VSA_EState10":"0.0","VSA_EState2":"154.3354641","VSA_EState3":"-19.03622149","VSA_EState4":"-2.88093715","VSA_EState5":"-59.23262619","VSA_EState6":"-78.22521357","VSA_EState7":"-70.01223407","VSA_EState8":"-76.28211665","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.182542309"},"row_index":1457,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.13e-16","BCUT2D_CHGLO":"-2.82337134","BCUT2D_LOGPHI":"-1.72e-16","BCUT2D_LOGPLOW":"-2.897753686","BCUT2D_MRHI":"-8.04e-17","BCUT2D_MRLOW":"-1.173910603","BCUT2D_MWHI":"9.5e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.71618274","BertzCT":"5956.428422","CHCl3_3DPSA":"195.0","Caco2":"","Chi0":"129.6408635","Chi0n":"121.0156536","Chi0v":"36.01565355","Chi1":"68.7370103","Chi1n":"60.85490727","Chi1v":"18.61883929","Chi2n":"12.60174253","Chi2v":"12.60174253","Chi3n":"7.786549956","Chi3v":"7.786549956","Chi4n":"4.700359523","Chi4v":"4.700359523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"389.9625556","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"80.87475481","ExactMolWt":"1047.636855","FpDensityMorgan1":"0.853333333","FpDensityMorgan2":"1.56","FpDensityMorgan3":"2.24","FractionCSP3":"0.709090909","H2O_3DPSA":"191.0","HELM":"PEPTIDE7127{[ac-].P.[Me_dL].T.[dF].[Abu].[dCha].[Me_dA].L.P}$PEPTIDE7127,PEPTIDE7127,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7127{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7127,PEPTIDE7127,4:R3-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"75","HeavyAtomMolWt":"962.657","ID":"7127","Ipc":"2.08e+59","Kappa1":"12.74871324","Kappa2":"27.63076938","Kappa3":"15.97590035","LabuteASA":"562.5204296","MDCK":"","MaxAbsEStateIndex":"17.36867906","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.36867906","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.981837282","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.835571144","MinPartialCharge":"-0.458375098","MolLogP":"2.7468","MolMR":"279.6805","MolWt":"1048.337","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"416","Original_Name_in_Source_Literature":"L5_44","PAMPA":"-5.59","PC1":"-2.794262385","PC2":"-3.827527337","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"96.33617863","PEOE_VSA7":"87.93250799","PEOE_VSA8":"129.2694963","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-5.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"73.48","R_RRCK":"","RingCount":"5","SMILES":"CC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NC1=O","SMR_VSA1":"169.4021297","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"204.2771358","SMR_VSA6":"26.94537317","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'Abu', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 0.1833, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"252.8872966","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7127","TPSA":"253.04","T_PAMPA":"33.96","VSA_EState1":"764.6731045","VSA_EState10":"0.0","VSA_EState2":"155.1521258","VSA_EState3":"-15.27072082","VSA_EState4":"-3.118300719","VSA_EState5":"-66.92223892","VSA_EState6":"-77.06529808","VSA_EState7":"-93.99302209","VSA_EState8":"-71.53898299","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.179765345"},"row_index":1458,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.06e-16","BCUT2D_CHGLO":"-2.822603551","BCUT2D_LOGPHI":"-1.77e-16","BCUT2D_LOGPLOW":"-2.900883159","BCUT2D_MRHI":"-7.93e-17","BCUT2D_MRLOW":"-1.173903087","BCUT2D_MWHI":"1.1e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.758920325","BertzCT":"5956.428422","CHCl3_3DPSA":"200.0","Caco2":"","Chi0":"129.6408635","Chi0n":"121.0156536","Chi0v":"36.01565355","Chi1":"68.7370103","Chi1n":"60.85490727","Chi1v":"18.61883929","Chi2n":"12.60174253","Chi2v":"12.60174253","Chi3n":"7.786549956","Chi3v":"7.786549956","Chi4n":"4.700359523","Chi4v":"4.700359523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"389.9625556","EState_VSA10":"46.12271148","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"75.39172059","ExactMolWt":"1047.636855","FpDensityMorgan1":"0.853333333","FpDensityMorgan2":"1.56","FpDensityMorgan3":"2.24","FractionCSP3":"0.709090909","H2O_3DPSA":"188.0","HELM":"PEPTIDE7128{[ac-].P.[Me_dL].T.[dCha].F.[dAbu].[Me_dA].L.P}$PEPTIDE7128,PEPTIDE7128,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7128{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7128,PEPTIDE7128,4:R3-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"75","HeavyAtomMolWt":"962.657","ID":"7128","Ipc":"8.75e+58","Kappa1":"12.74871324","Kappa2":"27.63076938","Kappa3":"15.97590035","LabuteASA":"562.5204296","MDCK":"","MaxAbsEStateIndex":"17.60690313","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.60690313","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.013771196","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.03153474","MinPartialCharge":"-0.458375098","MolLogP":"2.7468","MolMR":"279.6805","MolWt":"1048.337","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"416","Original_Name_in_Source_Literature":"L5_45","PAMPA":"-5.41","PC1":"-2.976485289","PC2":"-3.824587178","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"96.33617863","PEOE_VSA7":"87.93250799","PEOE_VSA8":"129.2694963","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-5.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.79","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"169.4021297","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"204.2771358","SMR_VSA6":"26.94537317","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'F', 'dAbu', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 1.0159999999999998, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"252.8872966","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7128","TPSA":"253.04","T_PAMPA":"46.27","VSA_EState1":"765.6398569","VSA_EState10":"0.0","VSA_EState2":"155.4023569","VSA_EState3":"-15.41367203","VSA_EState4":"-3.058176977","VSA_EState5":"-67.29017688","VSA_EState6":"-76.94721721","VSA_EState7":"-95.09970798","VSA_EState8":"-71.3165961","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.179765345"},"row_index":1459,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.86e-16","BCUT2D_CHGLO":"-2.822692347","BCUT2D_LOGPHI":"-2.02e-16","BCUT2D_LOGPLOW":"-2.900133361","BCUT2D_MRHI":"-6.46e-17","BCUT2D_MRLOW":"-1.173903892","BCUT2D_MWHI":"1.27e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.740042991","BertzCT":"5956.428422","CHCl3_3DPSA":"185.0","Caco2":"","Chi0":"129.6408635","Chi0n":"121.0156536","Chi0v":"36.01565355","Chi1":"68.7370103","Chi1n":"60.85490727","Chi1v":"18.61883929","Chi2n":"12.60174253","Chi2v":"12.60174253","Chi3n":"7.786549956","Chi3v":"7.786549956","Chi4n":"4.700359523","Chi4v":"4.700359523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"389.9625556","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"80.87475481","ExactMolWt":"1047.636855","FpDensityMorgan1":"0.853333333","FpDensityMorgan2":"1.56","FpDensityMorgan3":"2.24","FractionCSP3":"0.709090909","H2O_3DPSA":"182.0","HELM":"PEPTIDE7129{[ac-].P.[Me_dL].T.[dCha].[Abu].[dF].[Me_dA].L.P}$PEPTIDE7129,PEPTIDE7129,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7129{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7129,PEPTIDE7129,4:R3-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"75","HeavyAtomMolWt":"962.657","ID":"7129","Ipc":"6.23e+57","Kappa1":"12.74871324","Kappa2":"27.63076938","Kappa3":"15.97590035","LabuteASA":"562.5204296","MDCK":"","MaxAbsEStateIndex":"17.51636305","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.51636305","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.976779167","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.018127717","MinPartialCharge":"-0.458375098","MolLogP":"2.7468","MolMR":"279.6805","MolWt":"1048.337","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"416","Original_Name_in_Source_Literature":"L5_46","PAMPA":"-5.22","PC1":"-2.920143699","PC2":"-3.861088655","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"96.33617863","PEOE_VSA7":"87.93250799","PEOE_VSA8":"129.2694963","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-5.22","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.11","R_RRCK":"","RingCount":"5","SMILES":"CC[C@@H]1NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O","SMR_VSA1":"169.4021297","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"204.2771358","SMR_VSA6":"26.94537317","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'Abu', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 0.1833, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"252.8872966","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7129","TPSA":"253.04","T_PAMPA":"61.61","VSA_EState1":"765.2527251","VSA_EState10":"0.0","VSA_EState2":"155.3555236","VSA_EState3":"-15.43851764","VSA_EState4":"-2.955756711","VSA_EState5":"-67.26852746","VSA_EState6":"-76.54856266","VSA_EState7":"-95.01356233","VSA_EState8":"-71.46665525","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.179765345"},"row_index":1460,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.9e-16","BCUT2D_CHGLO":"-2.822603209","BCUT2D_LOGPHI":"-1.74e-16","BCUT2D_LOGPLOW":"-2.900881002","BCUT2D_MRHI":"-1.97e-17","BCUT2D_MRLOW":"-1.173903558","BCUT2D_MWHI":"1.19e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.779896394","BertzCT":"6093.149165","CHCl3_3DPSA":"215.0","Caco2":"","Chi0":"132.8479703","Chi0n":"123.9239018","Chi0v":"36.92390185","Chi1":"70.42146171","Chi1n":"62.26315556","Chi1v":"19.02708758","Chi2n":"12.90792875","Chi2v":"12.90792875","Chi3n":"7.990674101","Chi3v":"7.990674101","Chi4n":"4.802421595","Chi4v":"4.802421595","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"396.7076012","EState_VSA10":"46.12271148","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"78.1332377","ExactMolWt":"1077.647419","FpDensityMorgan1":"0.87012987","FpDensityMorgan2":"1.584415584","FpDensityMorgan3":"2.25974026","FractionCSP3":"0.714285714","H2O_3DPSA":"215.0","HELM":"PEPTIDE7130{[ac-].P.[Me_dL].T.[dCha].[Tyr(Me)].[dAbu].[Me_dA].L.P}$PEPTIDE7130,PEPTIDE7130,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7130{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7130,PEPTIDE7130,4:R3-10:R2$$$","HallKierAlpha":"-6.28","HeavyAtomCount":"77","HeavyAtomMolWt":"990.667","ID":"7130","Ipc":"2.24e+60","Kappa1":"13.14406032","Kappa2":"28.37468119","Kappa3":"16.37849994","LabuteASA":"576.808858","MDCK":"","MaxAbsEStateIndex":"17.67178227","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.67178227","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.026915557","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.072659001","MinPartialCharge":"-0.496768219","MolLogP":"2.7554","MolMR":"286.2325","MolWt":"1078.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"L5_47","PAMPA":"-5.64","PC1":"-3.753250398","PC2":"-4.372148364","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"78.20892251","PEOE_VSA7":"100.0173454","PEOE_VSA8":"129.2694963","PEOE_VSA9":"30.34084791","PSA":"","Permeability":"-5.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"63.28","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"176.8805097","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"204.2771358","SMR_VSA6":"33.98332563","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'Tyr(Me)', 'dAbu', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 1.0245999999999995, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"255.6288138","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7130","TPSA":"262.27","T_PAMPA":"30.52","VSA_EState1":"787.225841","VSA_EState10":"0.0","VSA_EState2":"155.9204539","VSA_EState3":"-15.6007017","VSA_EState4":"-3.190684536","VSA_EState5":"-69.97669433","VSA_EState6":"-76.07741815","VSA_EState7":"-95.69970689","VSA_EState8":"-71.6378226","VSA_EState9":"-4.296599994","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.168653796"},"row_index":1461,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.97e-16","BCUT2D_CHGLO":"-2.823280451","BCUT2D_LOGPHI":"-1.67e-16","BCUT2D_LOGPLOW":"-2.897089349","BCUT2D_MRHI":"-3.3e-17","BCUT2D_MRLOW":"-1.173910343","BCUT2D_MWHI":"8.95e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.728686","BertzCT":"6093.149165","CHCl3_3DPSA":"198.0","Caco2":"","Chi0":"132.8479703","Chi0n":"123.9239018","Chi0v":"36.92390185","Chi1":"70.42146171","Chi1n":"62.26315556","Chi1v":"19.02708758","Chi2n":"12.90792875","Chi2v":"12.90792875","Chi3n":"7.990674101","Chi3v":"7.990674101","Chi4n":"4.802421595","Chi4v":"4.802421595","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"396.7076012","EState_VSA10":"37.89816014","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"86.35778904","ExactMolWt":"1077.647419","FpDensityMorgan1":"0.87012987","FpDensityMorgan2":"1.584415584","FpDensityMorgan3":"2.25974026","FractionCSP3":"0.714285714","H2O_3DPSA":"200.0","HELM":"PEPTIDE7131{[ac-].P.[Me_dL].T.[dAbu].[Tyr(Me)].[dCha].[Me_dA].L.P}$PEPTIDE7131,PEPTIDE7131,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7131{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7131,PEPTIDE7131,4:R3-10:R2$$$","HallKierAlpha":"-6.28","HeavyAtomCount":"77","HeavyAtomMolWt":"990.667","ID":"7131","Ipc":"1.21e+61","Kappa1":"13.14406032","Kappa2":"28.37468119","Kappa3":"16.37849994","LabuteASA":"576.808858","MDCK":"","MaxAbsEStateIndex":"17.22488506","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.22488506","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.993453118","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.859275496","MinPartialCharge":"-0.496768219","MolLogP":"2.7554","MolMR":"286.2325","MolWt":"1078.363","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"L5_48","PAMPA":"-5.46","PC1":"-3.498659095","PC2":"-4.404277421","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"78.20892251","PEOE_VSA7":"100.0173454","PEOE_VSA8":"129.2694963","PEOE_VSA9":"30.34084791","PSA":"","Permeability":"-5.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.64","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O","SMR_VSA1":"176.8805097","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"204.2771358","SMR_VSA6":"33.98332563","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Tyr(Me)', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 1.0245999999999995, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"255.6288138","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7131","TPSA":"262.27","T_PAMPA":"42.62","VSA_EState1":"786.1319933","VSA_EState10":"0.0","VSA_EState2":"155.54766","VSA_EState3":"-15.46098726","VSA_EState4":"-3.190684536","VSA_EState5":"-69.60341054","VSA_EState6":"-75.9511776","VSA_EState7":"-94.61129732","VSA_EState8":"-71.89882934","VSA_EState9":"-4.296599994","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.168653796"},"row_index":1462,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.5e-16","BCUT2D_CHGLO":"-2.702370607","BCUT2D_LOGPHI":"-1.07e-16","BCUT2D_LOGPLOW":"-2.898719066","BCUT2D_MRHI":"5.39e-17","BCUT2D_MRLOW":"-1.135054933","BCUT2D_MWHI":"3.16e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.747454001","BertzCT":"6133.279818","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"129.1049651","Chi0n":"119.393618","Chi0v":"37.39361803","Chi1":"69.16243678","Chi1n":"60.04388951","Chi1v":"19.30782153","Chi2n":"13.16572477","Chi2v":"13.16572477","Chi3n":"8.006041074","Chi3v":"8.006041074","Chi4n":"4.866006781","Chi4v":"4.866006781","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"400.5001704","EState_VSA10":"43.38119437","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"74.02096203","ExactMolWt":"1087.611783","FpDensityMorgan1":"0.807692308","FpDensityMorgan2":"1.435897436","FpDensityMorgan3":"2.08974359","FractionCSP3":"0.614035088","H2O_3DPSA":"169.0","HELM":"PEPTIDE7132{[ac-].P.[Me_dL].T.[dPhe(4-F)].L.[dF].[Me_dA].L.P}$PEPTIDE7132,PEPTIDE7132,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7132{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7132,PEPTIDE7132,4:R3-10:R2$$$","HallKierAlpha":"-6.93","HeavyAtomCount":"78","HeavyAtomMolWt":"1005.677","ID":"7132","Ipc":"8.99e+57","Kappa1":"14.14373344","Kappa2":"28.09961718","Kappa3":"16.54756318","LabuteASA":"573.0742104","MDCK":"","MaxAbsEStateIndex":"17.44109181","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.44109181","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.988612206","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.882013168","MinPartialCharge":"-0.458375098","MolLogP":"2.7943","MolMR":"287.7565","MolWt":"1088.333","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"L5_49","PAMPA":"-5.58","PC1":"-2.779174527","PC2":"-3.263350808","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"83.40828366","PEOE_VSA7":"99.207872","PEOE_VSA8":"126.0471113","PEOE_VSA9":"26.04441257","PSA":"","Permeability":"-5.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.62","R_RRCK":"","RingCount":"5","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.6802691","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"26.94537317","SMR_VSA7":"71.32589219","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(4-F)', 'L', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1550999999999998, 0.8193999999999995, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"23.4990939","SlogP_VSA5":"222.9528152","SlogP_VSA6":"54.38176837","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7132","TPSA":"253.04","T_PAMPA":"34.36","VSA_EState1":"753.8422266","VSA_EState10":"0.0","VSA_EState2":"155.7837304","VSA_EState3":"-15.15569452","VSA_EState4":"-6.231931738","VSA_EState5":"-69.17711598","VSA_EState6":"-87.50064226","VSA_EState7":"-64.68782755","VSA_EState8":"-76.95607824","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.172153068"},"row_index":1463,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.5e-16","BCUT2D_CHGLO":"-2.701710675","BCUT2D_LOGPHI":"-1.13e-16","BCUT2D_LOGPLOW":"-2.89663631","BCUT2D_MRHI":"1.67e-17","BCUT2D_MRLOW":"-1.134986497","BCUT2D_MWHI":"1.76e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.143807274","BertzCT":"5517.305249","CHCl3_3DPSA":"195.0","Caco2":"","Chi0":"121.6408635","Chi0n":"112.393618","Chi0v":"34.39361803","Chi1":"64.4870103","Chi1n":"56.29388951","Chi1v":"17.55782153","Chi2n":"11.91572477","Chi2v":"11.91572477","Chi3n":"7.318541074","Chi3v":"7.318541074","Chi4n":"4.375904232","Chi4v":"4.375904232","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"365.2035926","EState_VSA10":"33.78588447","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"78.1332377","ExactMolWt":"1011.580483","FpDensityMorgan1":"0.916666667","FpDensityMorgan2":"1.625","FpDensityMorgan3":"2.291666667","FractionCSP3":"0.68627451","H2O_3DPSA":"187.0","HELM":"PEPTIDE7133{[ac-].P.[Me_dL].T.[dPhe(4-F)].[Nva].[dAbu].[Me_dA].L.P}$PEPTIDE7133,PEPTIDE7133,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7133{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7133,PEPTIDE7133,4:R3-10:R2$$$","HallKierAlpha":"-6.15","HeavyAtomCount":"72","HeavyAtomMolWt":"933.611","ID":"7133","Ipc":"2.5e+53","Kappa1":"12.84185726","Kappa2":"26.51768731","Kappa3":"15.19156863","LabuteASA":"532.3972342","MDCK":"","MaxAbsEStateIndex":"17.20516123","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.20516123","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.967374424","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.792930895","MinPartialCharge":"-0.458375098","MolLogP":"1.7156","MolMR":"263.3545","MolWt":"1012.235","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"400","Original_Name_in_Source_Literature":"L5_5","PAMPA":"-6.13","PC1":"-1.920855778","PC2":"-4.610096651","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"59.56911502","PEOE_VSA7":"94.12338772","PEOE_VSA8":"121.044945","PEOE_VSA9":"19.19061979","PSA":"","Permeability":"-6.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"87.52","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@@H]1NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC)NC1=O","SMR_VSA1":"164.1972348","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"185.6373283","SMR_VSA6":"26.94537317","SMR_VSA7":"35.55034716","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(4-F)', 'Nva', 'dAbu', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1550999999999998, 0.5733999999999999, 0.1833, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.60513621","SlogP_VSA5":"224.6521793","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7133","TPSA":"253.04","T_PAMPA":"11.26","VSA_EState1":"707.2986598","VSA_EState10":"0.0","VSA_EState2":"152.8118305","VSA_EState3":"-14.88245594","VSA_EState4":"-3.174592269","VSA_EState5":"-61.93973463","VSA_EState6":"-74.47361657","VSA_EState7":"-69.87732121","VSA_EState8":"-75.84610303","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.178039855"},"row_index":1464,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.61e-16","BCUT2D_CHGLO":"-2.705042597","BCUT2D_LOGPHI":"-1.01e-16","BCUT2D_LOGPLOW":"-2.899077239","BCUT2D_MRHI":"3.24e-18","BCUT2D_MRLOW":"-1.135037255","BCUT2D_MWHI":"2.66e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.744786711","BertzCT":"6133.279818","CHCl3_3DPSA":"176.0","Caco2":"","Chi0":"129.1049651","Chi0n":"119.393618","Chi0v":"37.39361803","Chi1":"69.16243678","Chi1n":"60.04388951","Chi1v":"19.30782153","Chi2n":"13.16572477","Chi2v":"13.16572477","Chi3n":"8.006041074","Chi3v":"8.006041074","Chi4n":"4.866006781","Chi4v":"4.866006781","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"400.5001704","EState_VSA10":"43.38119437","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"74.02096203","ExactMolWt":"1087.611783","FpDensityMorgan1":"0.807692308","FpDensityMorgan2":"1.435897436","FpDensityMorgan3":"2.08974359","FractionCSP3":"0.614035088","H2O_3DPSA":"197.0","HELM":"PEPTIDE7134{[ac-].P.[Me_dL].T.[dL].F.[dPhe(4-F)].[Me_dA].L.P}$PEPTIDE7134,PEPTIDE7134,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7134{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7134,PEPTIDE7134,4:R3-10:R2$$$","HallKierAlpha":"-6.93","HeavyAtomCount":"78","HeavyAtomMolWt":"1005.677","ID":"7134","Ipc":"3.1e+57","Kappa1":"14.14373344","Kappa2":"28.09961718","Kappa3":"16.54756318","LabuteASA":"573.0742104","MDCK":"","MaxAbsEStateIndex":"17.4170876","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.4170876","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.994529376","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.933862872","MinPartialCharge":"-0.458375098","MolLogP":"2.7943","MolMR":"287.7565","MolWt":"1088.333","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"L5_50","PAMPA":"-5.66","PC1":"-2.802724396","PC2":"-3.278526715","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"83.40828366","PEOE_VSA7":"99.207872","PEOE_VSA8":"126.0471113","PEOE_VSA9":"26.04441257","PSA":"","Permeability":"-5.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.14","R_RRCK":"","RingCount":"5","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.6802691","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"26.94537317","SMR_VSA7":"71.32589219","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'F', 'dPhe(4-F)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.0159999999999998, 1.1550999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"23.4990939","SlogP_VSA5":"222.9528152","SlogP_VSA6":"54.38176837","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7134","TPSA":"253.04","T_PAMPA":"29.51","VSA_EState1":"753.7179042","VSA_EState10":"0.0","VSA_EState2":"155.741332","VSA_EState3":"-15.14526624","VSA_EState4":"-6.081498843","VSA_EState5":"-69.23559758","VSA_EState6":"-87.11723721","VSA_EState7":"-64.72393376","VSA_EState8":"-77.23903589","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.172153068"},"row_index":1465,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.02e-16","BCUT2D_CHGLO":"-2.702642697","BCUT2D_LOGPHI":"-1.25e-16","BCUT2D_LOGPLOW":"-2.898367928","BCUT2D_MRHI":"1.09e-16","BCUT2D_MRLOW":"-1.135071775","BCUT2D_MWHI":"2.79e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.772524417","BertzCT":"6270.592815","CHCl3_3DPSA":"189.0","Caco2":"","Chi0":"132.3120719","Chi0n":"122.3018663","Chi0v":"38.30186632","Chi1":"70.84688819","Chi1n":"61.4521378","Chi1v":"19.71606982","Chi2n":"13.47191099","Chi2v":"13.47191099","Chi3n":"8.210165219","Chi3v":"8.210165219","Chi4n":"4.968068854","Chi4v":"4.968068854","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"407.245216","EState_VSA10":"42.01043581","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"78.1332377","ExactMolWt":"1117.622347","FpDensityMorgan1":"0.825","FpDensityMorgan2":"1.425","FpDensityMorgan3":"2.0125","FractionCSP3":"0.620689655","H2O_3DPSA":"187.0","HELM":"PEPTIDE7135{[ac-].P.[Me_dL].T.[dPhe(4-F)].[Tyr(Me)].[dL].[Me_dA].L.P}$PEPTIDE7135,PEPTIDE7135,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7135{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7135,PEPTIDE7135,4:R3-10:R2$$$","HallKierAlpha":"-7.13","HeavyAtomCount":"80","HeavyAtomMolWt":"1033.687","ID":"7135","Ipc":"2.7099999999999998e+60","Kappa1":"14.54433723","Kappa2":"28.84331907","Kappa3":"16.94969274","LabuteASA":"587.3626388","MDCK":"","MaxAbsEStateIndex":"17.52794067","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.52794067","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.995620086","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.896011259","MinPartialCharge":"-0.496768219","MolLogP":"2.8029","MolMR":"294.3085","MolWt":"1118.359","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"440","Original_Name_in_Source_Literature":"L5_51","PAMPA":"-5.68","PC1":"-3.585958377","PC2":"-3.804581438","PEOE_VSA1":"55.6224316","PEOE_VSA10":"71.80778292","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"65.28102753","PEOE_VSA7":"111.2927094","PEOE_VSA8":"126.0471113","PEOE_VSA9":"35.82388214","PSA":"","Permeability":"-5.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.77","R_RRCK":"","RingCount":"5","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc(F)cc3)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(C)=O)[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC(C)C)NC2=O)cc1","SMR_VSA1":"177.1586491","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"33.98332563","SMR_VSA7":"65.28347349","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(4-F)', 'Tyr(Me)', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1550999999999998, 1.0245999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"4.390415048","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"23.4990939","SlogP_VSA5":"225.6943323","SlogP_VSA6":"48.33934966","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7135","TPSA":"262.27","T_PAMPA":"28.24","VSA_EState1":"775.3729435","VSA_EState10":"0.0","VSA_EState2":"156.225858","VSA_EState3":"-15.23358153","VSA_EState4":"-6.414688667","VSA_EState5":"-71.77995736","VSA_EState6":"-86.8693755","VSA_EState7":"-65.04147028","VSA_EState8":"-77.30703638","VSA_EState9":"-4.286025163","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.161450522"},"row_index":1466,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.32e-16","BCUT2D_CHGLO":"-2.70147318","BCUT2D_LOGPHI":"-7.72e-17","BCUT2D_LOGPLOW":"-2.898050103","BCUT2D_MRHI":"1.75e-16","BCUT2D_MRLOW":"-1.134986455","BCUT2D_MWHI":"3.76e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.410950469","BertzCT":"6563.278757","CHCl3_3DPSA":"210.0","Caco2":"","Chi0":"132.2761735","Chi0n":"122.4239018","Chi0v":"39.42390185","Chi1":"71.77231467","Chi1n":"61.76315556","Chi1v":"20.52708758","Chi2n":"13.90792875","Chi2v":"13.90792875","Chi3n":"8.615674101","Chi3v":"8.615674101","Chi4n":"5.233323295","Chi4v":"5.233323295","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"423.6482169","EState_VSA10":"46.12271148","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"72.65020348","ExactMolWt":"1133.616119","FpDensityMorgan1":"0.780487805","FpDensityMorgan2":"1.390243902","FpDensityMorgan3":"1.987804878","FractionCSP3":"0.540983607","H2O_3DPSA":"212.0","HELM":"PEPTIDE7136{[ac-].P.[Me_dL].T.[dF].[Tyr(Me)].[dF].[Me_dA].L.P}$PEPTIDE7136,PEPTIDE7136,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7136{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7136,PEPTIDE7136,4:R3-10:R2$$$","HallKierAlpha":"-7.84","HeavyAtomCount":"82","HeavyAtomMolWt":"1050.722","ID":"7136","Ipc":"4.0799999999999995e+60","Kappa1":"15.09487925","Kappa2":"29.23067375","Kappa3":"16.6458687","LabuteASA":"597.7544007","MDCK":"","MaxAbsEStateIndex":"17.60118129","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.60118129","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.961676124","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.829201106","MinPartialCharge":"-0.496768219","MolLogP":"2.8604","MolMR":"305.0415","MolWt":"1134.386","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"444","Original_Name_in_Source_Literature":"L5_52","PAMPA":"-6.19","PC1":"-2.731347836","PC2":"-1.856541869","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"99.91659296","PEOE_VSA7":"92.5044409","PEOE_VSA8":"122.8247264","PEOE_VSA9":"44.04843348","PSA":"","Permeability":"-6.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.78","R_RRCK":"","RingCount":"6","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(C)=O)[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc3ccccc3)NC2=O)cc1","SMR_VSA1":"171.3974755","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"165.5606192","SMR_VSA6":"33.98332563","SMR_VSA7":"101.2842164","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'Tyr(Me)', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 1.0245999999999995, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"71.8010095","SlogP_VSA4":"11.78791537","SlogP_VSA5":"209.8103161","SlogP_VSA6":"84.59386191","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7136","TPSA":"262.27","T_PAMPA":"9.8","VSA_EState1":"756.8027342","VSA_EState10":"0.0","VSA_EState2":"157.2864525","VSA_EState3":"-14.58008355","VSA_EState4":"-9.077151068","VSA_EState5":"-61.4190578","VSA_EState6":"-97.92503117","VSA_EState7":"-63.78950533","VSA_EState8":"-65.13752477","VSA_EState9":"-4.244166365","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.137763136"},"row_index":1467,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.77e-16","BCUT2D_CHGLO":"-2.823280196","BCUT2D_LOGPHI":"-1.71e-16","BCUT2D_LOGPLOW":"-2.897093502","BCUT2D_MRHI":"-2.38e-17","BCUT2D_MRLOW":"-1.173909821","BCUT2D_MWHI":"1.79e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.704929571","BertzCT":"5964.271988","CHCl3_3DPSA":"185.0","Caco2":"","Chi0":"129.6408635","Chi0n":"120.393618","Chi0v":"36.39361803","Chi1":"68.7370103","Chi1n":"60.54388951","Chi1v":"18.80782153","Chi2n":"12.79072477","Chi2v":"12.79072477","Chi3n":"7.881041074","Chi3v":"7.881041074","Chi4n":"4.747605082","Chi4v":"4.747605082","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"389.7373577","EState_VSA10":"37.89816014","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.24551337","ExactMolWt":"1065.627433","FpDensityMorgan1":"0.868421053","FpDensityMorgan2":"1.565789474","FpDensityMorgan3":"2.236842105","FractionCSP3":"0.709090909","H2O_3DPSA":"184.0","HELM":"PEPTIDE7137{[ac-].P.[Me_dL].T.[dAbu].[Phe(4-F)].[dCha].[Me_dA].L.P}$PEPTIDE7137,PEPTIDE7137,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7137{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Phe(4-F)/\">[Phe(4-F)]</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7137,PEPTIDE7137,4:R3-10:R2$$$","HallKierAlpha":"-6.15","HeavyAtomCount":"76","HeavyAtomMolWt":"981.655","ID":"7137","Ipc":"4.4700000000000004e+58","Kappa1":"13.28878048","Kappa2":"27.76224584","Kappa3":"15.95655503","LabuteASA":"565.2809945","MDCK":"","MaxAbsEStateIndex":"17.14225444","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.14225444","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.987808757","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.835902715","MinPartialCharge":"-0.458375098","MolLogP":"2.8859","MolMR":"279.6385","MolWt":"1066.327","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"422","Original_Name_in_Source_Literature":"L5_53","PAMPA":"-6.0","PC1":"-3.323131154","PC2":"-4.442690422","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"78.20892251","PEOE_VSA7":"100.0173454","PEOE_VSA8":"129.2694963","PEOE_VSA9":"19.19061979","PSA":"","Permeability":"-6.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"53.24","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](Cc2ccc(F)cc2)NC1=O","SMR_VSA1":"172.4217862","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"204.2771358","SMR_VSA6":"26.94537317","SMR_VSA7":"35.55034716","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Phe(4-F)', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 1.1550999999999998, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"23.4990939","SlogP_VSA5":"251.5165381","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7137","TPSA":"253.04","T_PAMPA":"14.62","VSA_EState1":"770.6537077","VSA_EState10":"0.0","VSA_EState2":"154.8167674","VSA_EState3":"-15.41130247","VSA_EState4":"-3.178176977","VSA_EState5":"-69.94351818","VSA_EState6":"-76.02056547","VSA_EState7":"-94.29160665","VSA_EState8":"-71.70863869","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.179754354"},"row_index":1468,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.06e-16","BCUT2D_CHGLO":"-2.702358984","BCUT2D_LOGPHI":"-9.29e-17","BCUT2D_LOGPLOW":"-2.898726237","BCUT2D_MRHI":"2.23e-16","BCUT2D_MRLOW":"-1.135054928","BCUT2D_MWHI":"3.32e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.747454001","BertzCT":"6139.071233","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"129.1049651","Chi0n":"118.7715825","Chi0v":"37.7715825","Chi1":"69.16243678","Chi1n":"59.73287174","Chi1v":"19.49680377","Chi2n":"13.35470701","Chi2v":"13.35470701","Chi3n":"8.136246478","Chi3v":"8.136246478","Chi4n":"4.93687512","Chi4v":"4.93687512","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"400.2749725","EState_VSA10":"42.01043581","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"74.02096203","ExactMolWt":"1105.602361","FpDensityMorgan1":"0.810126582","FpDensityMorgan2":"1.46835443","FpDensityMorgan3":"2.139240506","FractionCSP3":"0.614035088","H2O_3DPSA":"185.0","HELM":"PEPTIDE7138{[ac-].P.[Me_dL].T.[dPhe(3,4-diF)].L.[dF].[Me_dA].L.P}$PEPTIDE7138,PEPTIDE7138,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7138{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7138,PEPTIDE7138,4:R3-10:R2$$$","HallKierAlpha":"-7.0","HeavyAtomCount":"79","HeavyAtomMolWt":"1024.675","ID":"7138","Ipc":"9.55e+57","Kappa1":"14.72481642","Kappa2":"28.23634445","Kappa3":"16.76408451","LabuteASA":"575.8347753","MDCK":"","MaxAbsEStateIndex":"17.40405478","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40405478","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.998992829","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.919050205","MinPartialCharge":"-0.458375098","MolLogP":"2.9334","MolMR":"287.7145","MolWt":"1106.323","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_54","PAMPA":"-5.52","PC1":"-3.494249031","PC2":"-3.66217285","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"77.36586495","PEOE_VSA7":"99.207872","PEOE_VSA8":"126.0471113","PEOE_VSA9":"24.67365401","PSA":"","Permeability":"-5.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"81.03","R_RRCK":"","RingCount":"5","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.6999256","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"26.94537317","SMR_VSA7":"71.10069433","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(3,4-diF)', 'L', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.2941999999999996, 0.8193999999999995, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"29.31631474","SlogP_VSA5":"221.5820566","SlogP_VSA6":"48.33934966","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7138","TPSA":"253.04","T_PAMPA":"38.34","VSA_EState1":"760.2868158","VSA_EState10":"0.0","VSA_EState2":"155.5163596","VSA_EState3":"-15.32896802","VSA_EState4":"-6.434737861","VSA_EState5":"-73.27216613","VSA_EState6":"-85.74702983","VSA_EState7":"-64.96444996","VSA_EState8":"-77.13915688","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.172127408"},"row_index":1469,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.28e-16","BCUT2D_CHGLO":"-2.702369704","BCUT2D_LOGPHI":"-8.61e-17","BCUT2D_LOGPLOW":"-2.8987195","BCUT2D_MRHI":"1.87e-16","BCUT2D_MRLOW":"-1.135054928","BCUT2D_MWHI":"3.89e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.747454001","BertzCT":"6139.071233","CHCl3_3DPSA":"198.0","Caco2":"","Chi0":"129.1049651","Chi0n":"118.7715825","Chi0v":"37.7715825","Chi1":"69.16243678","Chi1n":"59.73287174","Chi1v":"19.49680377","Chi2n":"13.35470701","Chi2v":"13.35470701","Chi3n":"8.136246478","Chi3v":"8.136246478","Chi4n":"4.93687512","Chi4v":"4.93687512","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"400.2749725","EState_VSA10":"42.01043581","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"74.02096203","ExactMolWt":"1105.602361","FpDensityMorgan1":"0.810126582","FpDensityMorgan2":"1.46835443","FpDensityMorgan3":"2.139240506","FractionCSP3":"0.614035088","H2O_3DPSA":"200.0","HELM":"PEPTIDE7139{[ac-].P.[Me_dL].T.[dF].L.[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7139,PEPTIDE7139,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7139{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7139,PEPTIDE7139,4:R3-10:R2$$$","HallKierAlpha":"-7.0","HeavyAtomCount":"79","HeavyAtomMolWt":"1024.675","ID":"7139","Ipc":"2.1700000000000003e+58","Kappa1":"14.72481642","Kappa2":"28.23634445","Kappa3":"16.76408451","LabuteASA":"575.8347753","MDCK":"","MaxAbsEStateIndex":"17.44603973","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.44603973","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.990125553","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.877065252","MinPartialCharge":"-0.458375098","MolLogP":"2.9334","MolMR":"287.7145","MolWt":"1106.323","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_55","PAMPA":"-5.51","PC1":"-3.485902299","PC2":"-3.652525237","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"77.36586495","PEOE_VSA7":"99.207872","PEOE_VSA8":"126.0471113","PEOE_VSA9":"24.67365401","PSA":"","Permeability":"-5.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"60.99","R_RRCK":"","RingCount":"5","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.6999256","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"26.94537317","SMR_VSA7":"71.10069433","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'L', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 0.8193999999999995, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"29.31631474","SlogP_VSA5":"221.5820566","SlogP_VSA6":"48.33934966","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7139","TPSA":"253.04","T_PAMPA":"38.89","VSA_EState1":"760.1151691","VSA_EState10":"0.0","VSA_EState2":"155.5207119","VSA_EState3":"-15.28057307","VSA_EState4":"-6.434737861","VSA_EState5":"-73.01042888","VSA_EState6":"-85.94245913","VSA_EState7":"-64.89944309","VSA_EState8":"-77.15157227","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.172127408"},"row_index":1470,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-6.8e-17","BCUT2D_CHGLO":"-2.705040737","BCUT2D_LOGPHI":"-1e-16","BCUT2D_LOGPLOW":"-2.899079285","BCUT2D_MRHI":"1.73e-16","BCUT2D_MRLOW":"-1.13503725","BCUT2D_MWHI":"4.08e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.744786711","BertzCT":"6139.071233","CHCl3_3DPSA":"191.0","Caco2":"","Chi0":"129.1049651","Chi0n":"118.7715825","Chi0v":"37.7715825","Chi1":"69.16243678","Chi1n":"59.73287174","Chi1v":"19.49680377","Chi2n":"13.35470701","Chi2v":"13.35470701","Chi3n":"8.136246478","Chi3v":"8.136246478","Chi4n":"4.93687512","Chi4v":"4.93687512","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"400.2749725","EState_VSA10":"40.63967726","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"75.39172059","ExactMolWt":"1105.602361","FpDensityMorgan1":"0.810126582","FpDensityMorgan2":"1.46835443","FpDensityMorgan3":"2.139240506","FractionCSP3":"0.614035088","H2O_3DPSA":"189.0","HELM":"PEPTIDE7140{[ac-].P.[Me_dL].T.[dL].F.[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7140,PEPTIDE7140,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7140{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7140,PEPTIDE7140,4:R3-10:R2$$$","HallKierAlpha":"-7.0","HeavyAtomCount":"79","HeavyAtomMolWt":"1024.675","ID":"7140","Ipc":"6.47e+57","Kappa1":"14.72481642","Kappa2":"28.23634445","Kappa3":"16.76408451","LabuteASA":"575.8347753","MDCK":"","MaxAbsEStateIndex":"17.40375427","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.40375427","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.000727723","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.947196206","MinPartialCharge":"-0.458375098","MolLogP":"2.9334","MolMR":"287.7145","MolWt":"1106.323","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_56","PAMPA":"-5.58","PC1":"-3.513111988","PC2":"-3.681479383","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"77.36586495","PEOE_VSA7":"99.207872","PEOE_VSA8":"126.0471113","PEOE_VSA9":"24.67365401","PSA":"","Permeability":"-5.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"69.89","R_RRCK":"","RingCount":"5","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.6999256","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"26.94537317","SMR_VSA7":"71.10069433","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'F', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.0159999999999998, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"29.31631474","SlogP_VSA5":"221.5820566","SlogP_VSA6":"48.33934966","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7140","TPSA":"253.04","T_PAMPA":"34.47","VSA_EState1":"760.0868909","VSA_EState10":"0.0","VSA_EState2":"155.4748132","VSA_EState3":"-15.29075435","VSA_EState4":"-6.293792231","VSA_EState5":"-73.1595229","VSA_EState6":"-85.5210902","VSA_EState7":"-64.96477264","VSA_EState8":"-77.41510507","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.172127408"},"row_index":1471,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.47e-16","BCUT2D_CHGLO":"-2.82277745","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.900882634","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.173910128","BCUT2D_MWHI":"3.61e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.28226546","BertzCT":"5777.198002","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"132.1767619","Chi0n":"124.0156536","Chi0v":"35.01565355","Chi1":"69.06158381","Chi1n":"62.10490727","Chi1v":"17.86883929","Chi2n":"12.10174253","Chi2v":"12.10174253","Chi3n":"7.349049956","Chi3v":"7.349049956","Chi4n":"4.447060372","Chi4v":"4.447060372","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"380.1576774","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1027.668155","FpDensityMorgan1":"0.808219178","FpDensityMorgan2":"1.465753425","FpDensityMorgan3":"2.109589041","FractionCSP3":"0.811320755","H2O_3DPSA":"164.0","HELM":"PEPTIDE7141{[ac-].P.[Me_dL].T.[dCha].[Nva].[dL].[Me_dA].L.P}$PEPTIDE7141,PEPTIDE7141,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7141{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7141,PEPTIDE7141,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"7141","Ipc":"9.8e+59","Kappa1":"11.80947264","Kappa2":"27.83650247","Kappa3":"16.59794966","LabuteASA":"558.5429859","MDCK":"","MaxAbsEStateIndex":"17.5602092","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.5602092","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.042802548","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.110413077","MinPartialCharge":"-0.458375098","MolLogP":"2.9403","MolMR":"273.6065","MolWt":"1028.347","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"412","Original_Name_in_Source_Literature":"L5_57","PAMPA":"-5.44","PC1":"-3.677855873","PC2":"-5.130320124","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"86.20079423","PEOE_VSA7":"94.63593909","PEOE_VSA8":"135.2333984","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.48","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@@H]1NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"174.8851639","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"23.57583074","SMR_VSA5":"224.3538449","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'Nva', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 0.5733999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"279.2565134","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7141","TPSA":"253.04","T_PAMPA":"44.1","VSA_EState1":"796.7136976","VSA_EState10":"0.0","VSA_EState2":"155.2746766","VSA_EState3":"-16.24396281","VSA_EState4":"0.0","VSA_EState5":"-75.23908692","VSA_EState6":"-66.42427878","VSA_EState7":"-103.4150124","VSA_EState8":"-83.74936662","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.158299335"},"row_index":1472,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.51e-16","BCUT2D_CHGLO":"-2.823580457","BCUT2D_LOGPHI":"-2.26e-16","BCUT2D_LOGPLOW":"-2.898577715","BCUT2D_MRHI":"-1.55e-16","BCUT2D_MRLOW":"-1.173923011","BCUT2D_MWHI":"4.88e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.242446026","BertzCT":"5777.198002","CHCl3_3DPSA":"206.0","Caco2":"","Chi0":"132.1767619","Chi0n":"124.0156536","Chi0v":"35.01565355","Chi1":"69.06158381","Chi1n":"62.10490727","Chi1v":"17.86883929","Chi2n":"12.10174253","Chi2v":"12.10174253","Chi3n":"7.349049956","Chi3v":"7.349049956","Chi4n":"4.447060372","Chi4v":"4.447060372","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"380.1576774","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1027.668155","FpDensityMorgan1":"0.808219178","FpDensityMorgan2":"1.479452055","FpDensityMorgan3":"2.136986301","FractionCSP3":"0.811320755","H2O_3DPSA":"196.0","HELM":"PEPTIDE7142{[ac-].P.[Me_dL].T.[dNva].L.[dCha].[Me_dA].L.P}$PEPTIDE7142,PEPTIDE7142,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7142{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7142,PEPTIDE7142,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"73","HeavyAtomMolWt":"938.635","ID":"7142","Ipc":"6.970000000000001e+58","Kappa1":"11.80947264","Kappa2":"27.83650247","Kappa3":"16.59794966","LabuteASA":"558.5429859","MDCK":"","MaxAbsEStateIndex":"17.2650762","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.2650762","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.022943129","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.981338196","MinPartialCharge":"-0.458375098","MolLogP":"2.9403","MolMR":"273.6065","MolWt":"1028.347","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"412","Original_Name_in_Source_Literature":"L5_58","PAMPA":"-5.69","PC1":"-3.509292786","PC2":"-5.11538107","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"86.20079423","PEOE_VSA7":"94.63593909","PEOE_VSA8":"135.2333984","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.69","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"26.89","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"174.8851639","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"23.57583074","SMR_VSA5":"224.3538449","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'L', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 0.8193999999999995, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"279.2565134","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7142","TPSA":"253.04","T_PAMPA":"27.96","VSA_EState1":"796.0964938","VSA_EState10":"0.0","VSA_EState2":"155.0630174","VSA_EState3":"-16.19201766","VSA_EState4":"0.0","VSA_EState5":"-75.07950632","VSA_EState6":"-66.34715291","VSA_EState7":"-102.6250965","VSA_EState8":"-83.9990712","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.158299335"},"row_index":1473,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.54e-16","BCUT2D_CHGLO":"-2.705039644","BCUT2D_LOGPHI":"-7.69e-17","BCUT2D_LOGPLOW":"-2.899077069","BCUT2D_MRHI":"1.2e-16","BCUT2D_MRLOW":"-1.135037339","BCUT2D_MWHI":"3.09e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.767123479","BertzCT":"6276.419205","CHCl3_3DPSA":"199.0","Caco2":"","Chi0":"132.3120719","Chi0n":"121.6798308","Chi0v":"38.67983079","Chi1":"70.84688819","Chi1n":"61.14112003","Chi1v":"19.90505206","Chi2n":"13.66089323","Chi2v":"13.66089323","Chi3n":"8.340370623","Chi3v":"8.340370623","Chi4n":"5.038937192","Chi4v":"5.038937192","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"407.0200181","EState_VSA10":"43.38119437","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"75.39172059","ExactMolWt":"1135.612926","FpDensityMorgan1":"0.827160494","FpDensityMorgan2":"1.481481481","FpDensityMorgan3":"2.148148148","FractionCSP3":"0.620689655","H2O_3DPSA":"203.0","HELM":"PEPTIDE7143{[ac-].P.[Me_dL].T.[dL].[Tyr(Me)].[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7143,PEPTIDE7143,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7143{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7143,PEPTIDE7143,4:R3-10:R2$$$","HallKierAlpha":"-7.2","HeavyAtomCount":"81","HeavyAtomMolWt":"1052.685","ID":"7143","Ipc":"1.45e+60","Kappa1":"15.12679884","Kappa2":"28.97982401","Kappa3":"17.16654304","LabuteASA":"590.1232037","MDCK":"","MaxAbsEStateIndex":"17.46863341","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.46863341","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.013872084","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.988320466","MinPartialCharge":"-0.496768219","MolLogP":"2.942","MolMR":"294.2665","MolWt":"1136.349","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"446","Original_Name_in_Source_Literature":"L5_59","PAMPA":"-5.76","PC1":"-4.296099835","PC2":"-4.208997103","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"59.23860883","PEOE_VSA7":"111.2927094","PEOE_VSA8":"126.0471113","PEOE_VSA9":"34.45312358","PSA":"","Permeability":"-5.76","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.9","R_RRCK":"","RingCount":"5","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(C)=O)[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc3ccc(F)c(F)c3)NC2=O)cc1","SMR_VSA1":"180.1783056","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"33.98332563","SMR_VSA7":"65.05827562","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Tyr(Me)', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.0245999999999995, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"8.780830095","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"29.31631474","SlogP_VSA5":"224.3235737","SlogP_VSA6":"42.29693095","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7143","TPSA":"262.27","T_PAMPA":"24.29","VSA_EState1":"781.7126394","VSA_EState10":"0.0","VSA_EState2":"155.9929101","VSA_EState3":"-15.47778402","VSA_EState4":"-6.464438048","VSA_EState5":"-75.90166814","VSA_EState6":"-84.74797204","VSA_EState7":"-65.37767786","VSA_EState8":"-77.77159879","VSA_EState9":"-4.297743913","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.161424839"},"row_index":1474,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.89e-16","BCUT2D_CHGLO":"-2.702058801","BCUT2D_LOGPHI":"-1.36e-16","BCUT2D_LOGPLOW":"-2.895076829","BCUT2D_MRHI":"3.38e-17","BCUT2D_MRLOW":"-1.134986691","BCUT2D_MWHI":"1.93e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.103500612","BertzCT":"5517.305249","CHCl3_3DPSA":"184.0","Caco2":"","Chi0":"121.6408635","Chi0n":"112.393618","Chi0v":"34.39361803","Chi1":"64.4870103","Chi1n":"56.29388951","Chi1v":"17.55782153","Chi2n":"11.91572477","Chi2v":"11.91572477","Chi3n":"7.318541074","Chi3v":"7.318541074","Chi4n":"4.375904232","Chi4v":"4.375904232","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"365.2035926","EState_VSA10":"33.78588447","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"78.1332377","ExactMolWt":"1011.580483","FpDensityMorgan1":"0.916666667","FpDensityMorgan2":"1.625","FpDensityMorgan3":"2.291666667","FractionCSP3":"0.68627451","H2O_3DPSA":"181.0","HELM":"PEPTIDE7144{[ac-].P.[Me_dL].T.[dAbu].[Nva].[dPhe(4-F)].[Me_dA].L.P}$PEPTIDE7144,PEPTIDE7144,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7144{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7144,PEPTIDE7144,4:R3-10:R2$$$","HallKierAlpha":"-6.15","HeavyAtomCount":"72","HeavyAtomMolWt":"933.611","ID":"7144","Ipc":"3.16e+53","Kappa1":"12.84185726","Kappa2":"26.51768731","Kappa3":"15.19156863","LabuteASA":"532.3972342","MDCK":"","MaxAbsEStateIndex":"16.92422926","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.92422926","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.959759708","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.743822713","MinPartialCharge":"-0.458375098","MolLogP":"1.7156","MolMR":"263.3545","MolWt":"1012.235","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"400","Original_Name_in_Source_Literature":"L5_6","PAMPA":"-5.96","PC1":"-1.804205607","PC2":"-4.616261906","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"59.56911502","PEOE_VSA7":"94.12338772","PEOE_VSA8":"121.044945","PEOE_VSA9":"19.19061979","PSA":"","Permeability":"-5.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.31","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@@H]1NC(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccc(F)cc2)NC1=O","SMR_VSA1":"164.1972348","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"185.6373283","SMR_VSA6":"26.94537317","SMR_VSA7":"35.55034716","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Nva', 'dPhe(4-F)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 0.5733999999999999, 1.1550999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.60513621","SlogP_VSA5":"224.6521793","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7144","TPSA":"253.04","T_PAMPA":"16.0","VSA_EState1":"706.7053796","VSA_EState10":"0.0","VSA_EState2":"152.6459347","VSA_EState3":"-14.88992876","VSA_EState4":"-3.012048261","VSA_EState5":"-61.79198033","VSA_EState6":"-73.92125479","VSA_EState7":"-69.78022855","VSA_EState8":"-76.03920688","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.178039855"},"row_index":1475,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.71e-16","BCUT2D_CHGLO":"-2.703092057","BCUT2D_LOGPHI":"-1.3e-16","BCUT2D_LOGPLOW":"-2.896541586","BCUT2D_MRHI":"-5.16e-17","BCUT2D_MRLOW":"-1.135057649","BCUT2D_MWHI":"1.87e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.704820189","BertzCT":"6128.615349","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"128.4502646","Chi0n":"119.5156536","Chi0v":"36.51565355","Chi1":"68.5583775","Chi1n":"60.10490727","Chi1v":"18.86883929","Chi2n":"12.97674253","Chi2v":"12.97674253","Chi3n":"8.099049956","Chi3v":"8.099049956","Chi4n":"4.981609523","Chi4v":"4.981609523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"394.6590012","EState_VSA10":"36.52740159","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.24551337","ExactMolWt":"1057.621204","FpDensityMorgan1":"0.842105263","FpDensityMorgan2":"1.526315789","FpDensityMorgan3":"2.223684211","FractionCSP3":"0.642857143","H2O_3DPSA":"168.0","HELM":"PEPTIDE7145{[ac-].P.[Me_dL].T.[dAbu].L.[d1-Nal].[Me_dA].L.P}$PEPTIDE7145,PEPTIDE7145,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7145{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7145,PEPTIDE7145,4:R3-10:R2$$$","HallKierAlpha":"-6.6","HeavyAtomCount":"76","HeavyAtomMolWt":"974.668","ID":"7145","Ipc":"7.36e+57","Kappa1":"13.27388884","Kappa2":"26.93812303","Kappa3":"15.07515686","LabuteASA":"564.303158","MDCK":"","MaxAbsEStateIndex":"17.13082775","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.13082775","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.790303518","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.818176328","MinPartialCharge":"-0.458375098","MolLogP":"2.9757","MolMR":"285.4495","MolWt":"1058.332","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"418","Original_Name_in_Source_Literature":"L5_60","PAMPA":"-5.64","PC1":"-2.053927957","PC2":"-2.833939718","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"90.26017577","PEOE_VSA7":"98.70495642","PEOE_VSA8":"123.7864621","PEOE_VSA9":"23.30289545","PSA":"","Permeability":"-5.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.41","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"166.6606126","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"186.1162955","SMR_VSA6":"26.94537317","SMR_VSA7":"47.86038245","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'L', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 0.8193999999999995, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"231.9849393","SlogP_VSA6":"42.29693095","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7145","TPSA":"253.04","T_PAMPA":"30.4","VSA_EState1":"744.7443473","VSA_EState10":"0.0","VSA_EState2":"155.088928","VSA_EState3":"-19.41056402","VSA_EState4":"-2.934640854","VSA_EState5":"-66.15638803","VSA_EState6":"-79.12612462","VSA_EState7":"-64.61484701","VSA_EState8":"-82.75737736","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.182503057"},"row_index":1476,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.49e-16","BCUT2D_CHGLO":"-2.822692246","BCUT2D_LOGPHI":"-1.15e-16","BCUT2D_LOGPLOW":"-2.900135767","BCUT2D_MRHI":"7.74e-18","BCUT2D_MRLOW":"-1.173903838","BCUT2D_MWHI":"1.97e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.740042991","BertzCT":"5970.098379","CHCl3_3DPSA":"195.0","Caco2":"","Chi0":"129.6408635","Chi0n":"119.7715825","Chi0v":"36.7715825","Chi1":"68.7370103","Chi1n":"60.23287174","Chi1v":"18.99680377","Chi2n":"12.97970701","Chi2v":"12.97970701","Chi3n":"8.011246478","Chi3v":"8.011246478","Chi4n":"4.81847342","Chi4v":"4.81847342","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"389.5121599","EState_VSA10":"37.89816014","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"80.87475481","ExactMolWt":"1083.618011","FpDensityMorgan1":"0.87012987","FpDensityMorgan2":"1.584415584","FpDensityMorgan3":"2.272727273","FractionCSP3":"0.709090909","H2O_3DPSA":"196.0","HELM":"PEPTIDE7146{[ac-].P.[Me_dL].T.[dCha].[Abu].[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7146,PEPTIDE7146,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7146{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7146,PEPTIDE7146,4:R3-10:R2$$$","HallKierAlpha":"-6.22","HeavyAtomCount":"77","HeavyAtomMolWt":"1000.653","ID":"7146","Ipc":"6.370000000000001e+58","Kappa1":"13.84422296","Kappa2":"27.89698052","Kappa3":"16.1752936","LabuteASA":"568.0415594","MDCK":"","MaxAbsEStateIndex":"17.49131096","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.49131096","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.024263974","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.0431798","MinPartialCharge":"-0.458375098","MolLogP":"3.025","MolMR":"279.5965","MolWt":"1084.317","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"L5_61","PAMPA":"-5.41","PC1":"-4.250102115","PC2":"-4.857955285","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"72.1665038","PEOE_VSA7":"100.0173454","PEOE_VSA8":"129.2694963","PEOE_VSA9":"17.81986123","PSA":"","Permeability":"-5.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"60.07","R_RRCK":"","RingCount":"5","SMILES":"CC[C@@H]1NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccc(F)c(F)c2)NC1=O","SMR_VSA1":"175.4414427","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"204.2771358","SMR_VSA6":"26.94537317","SMR_VSA7":"35.3251493","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'Abu', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 0.1833, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"29.31631474","SlogP_VSA5":"250.1457795","SlogP_VSA6":"18.12725612","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7146","TPSA":"253.04","T_PAMPA":"46.05","VSA_EState1":"777.6246329","VSA_EState10":"0.0","VSA_EState2":"154.8662215","VSA_EState3":"-15.70219421","VSA_EState4":"-3.263256711","VSA_EState5":"-74.15844807","VSA_EState6":"-74.10358336","VSA_EState7":"-95.55660426","VSA_EState8":"-71.79010113","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.179684876"},"row_index":1477,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.86e-16","BCUT2D_CHGLO":"-2.703470501","BCUT2D_LOGPHI":"-1.65e-16","BCUT2D_LOGPLOW":"-2.897936549","BCUT2D_MRHI":"-4.74e-17","BCUT2D_MRLOW":"-1.135072317","BCUT2D_MWHI":"2.03e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.768199079","BertzCT":"6244.465279","CHCl3_3DPSA":"186.0","Caco2":"","Chi0":"131.6049651","Chi0n":"122.5156536","Chi0v":"37.51565355","Chi1":"70.41243678","Chi1n":"61.60490727","Chi1v":"19.36883929","Chi2n":"13.10174253","Chi2v":"13.10174253","Chi3n":"7.974049956","Chi3v":"7.974049956","Chi4n":"4.822060372","Chi4v":"4.822060372","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"407.0982931","EState_VSA10":"48.86422859","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"72.65020348","ExactMolWt":"1083.636855","FpDensityMorgan1":"0.794871795","FpDensityMorgan2":"1.41025641","FpDensityMorgan3":"2.038461538","FractionCSP3":"0.620689655","H2O_3DPSA":"192.0","HELM":"PEPTIDE7147{[ac-].P.[Me_dL].T.[dF].[Hph].[dL].[Me_dA].L.P}$PEPTIDE7147,PEPTIDE7147,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7147{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7147,PEPTIDE7147,4:R3-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"78","HeavyAtomMolWt":"998.69","ID":"7147","Ipc":"2.05e+59","Kappa1":"13.64726849","Kappa2":"28.67159025","Kappa3":"16.82266243","LabuteASA":"579.4885286","MDCK":"","MaxAbsEStateIndex":"17.542448","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.542448","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.918590771","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.875273832","MinPartialCharge":"-0.458375098","MolLogP":"3.0453","MolMR":"292.4155","MolWt":"1084.37","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"L5_62","PAMPA":"-5.36","PC1":"-2.477641144","PC2":"-2.624658105","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"101.5355398","PEOE_VSA7":"99.86888439","PEOE_VSA8":"122.4157036","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-5.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.82","R_RRCK":"","RingCount":"5","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.4021297","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"185.6373283","SMR_VSA6":"26.94537317","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'Hph', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 1.4060999999999997, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.68187306","SlogP_VSA5":"233.4380157","SlogP_VSA6":"60.42418708","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7147","TPSA":"253.04","T_PAMPA":"50.49","VSA_EState1":"766.7070318","VSA_EState10":"0.0","VSA_EState2":"156.2845692","VSA_EState3":"-15.24910259","VSA_EState4":"-5.970185352","VSA_EState5":"-66.6618485","VSA_EState6":"-88.55897161","VSA_EState7":"-71.18200813","VSA_EState8":"-77.20281816","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.162223352"},"row_index":1478,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.03e-16","BCUT2D_CHGLO":"-2.702364132","BCUT2D_LOGPHI":"-8.4e-17","BCUT2D_LOGPLOW":"-2.898722102","BCUT2D_MRHI":"2.33e-16","BCUT2D_MRLOW":"-1.135054924","BCUT2D_MWHI":"4.74e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.747454001","BertzCT":"6144.089948","CHCl3_3DPSA":"195.0","Caco2":"","Chi0":"129.1049651","Chi0n":"118.149547","Chi0v":"38.14954697","Chi1":"69.16243678","Chi1n":"59.42185398","Chi1v":"19.685786","Chi2n":"13.54368924","Chi2v":"13.54368924","Chi3n":"8.230737596","Chi3v":"8.230737596","Chi4n":"4.984120679","Chi4v":"4.984120679","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"400.0497746","EState_VSA10":"39.2689187","EState_VSA11":"56.3220798","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"75.39172059","ExactMolWt":"1123.592939","FpDensityMorgan1":"0.8","FpDensityMorgan2":"1.4375","FpDensityMorgan3":"2.1","FractionCSP3":"0.614035088","H2O_3DPSA":"196.0","HELM":"PEPTIDE7148{[ac-].P.[Me_dL].T.[dPhe(4-F)].L.[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7148,PEPTIDE7148,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7148{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7148,PEPTIDE7148,4:R3-10:R2$$$","HallKierAlpha":"-7.07","HeavyAtomCount":"80","HeavyAtomMolWt":"1043.673","ID":"7148","Ipc":"6.71e+57","Kappa1":"15.32196213","Kappa2":"28.37600969","Kappa3":"16.74381302","LabuteASA":"578.5953402","MDCK":"","MaxAbsEStateIndex":"17.41603973","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.41603973","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.000506175","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.907065252","MinPartialCharge":"-0.458375098","MolLogP":"3.0725","MolMR":"287.6725","MolWt":"1124.313","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"440","Original_Name_in_Source_Literature":"L5_63","PAMPA":"-5.58","PC1":"-4.131891176","PC2":"-4.241829301","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"17.96578233","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"59.23860883","PEOE_VSA7":"111.2927094","PEOE_VSA8":"126.0471113","PEOE_VSA9":"23.30289545","PSA":"","Permeability":"-5.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.34","R_RRCK":"","RingCount":"5","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"175.719582","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"26.94537317","SMR_VSA7":"70.87549646","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(4-F)', 'L', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1550999999999998, 0.8193999999999995, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"13.17124514","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"35.13353558","SlogP_VSA5":"220.2112981","SlogP_VSA6":"42.29693095","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7148","TPSA":"253.04","T_PAMPA":"34.25","VSA_EState1":"766.291304","VSA_EState10":"0.0","VSA_EState2":"155.2944283","VSA_EState3":"-15.41937109","VSA_EState4":"-6.568071194","VSA_EState5":"-76.13061918","VSA_EState6":"-85.12301043","VSA_EState7":"-65.11692667","VSA_EState8":"-77.31106702","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"3","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.17204288"},"row_index":1479,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.73e-16","BCUT2D_CHGLO":"-2.702688212","BCUT2D_LOGPHI":"-1.49e-16","BCUT2D_LOGPLOW":"-2.895875565","BCUT2D_MRHI":"-8.02e-18","BCUT2D_MRLOW":"-1.134986711","BCUT2D_MWHI":"1.38e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.708243494","BertzCT":"6146.125124","CHCl3_3DPSA":"181.0","Caco2":"","Chi0":"128.4502646","Chi0n":"119.5156536","Chi0v":"36.51565355","Chi1":"68.5583775","Chi1n":"60.10490727","Chi1v":"18.86883929","Chi2n":"12.85174253","Chi2v":"12.85174253","Chi3n":"8.099049956","Chi3v":"8.099049956","Chi4n":"4.981609523","Chi4v":"4.981609523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"394.6590012","EState_VSA10":"39.2689187","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"79.50399626","ExactMolWt":"1057.621204","FpDensityMorgan1":"0.855263158","FpDensityMorgan2":"1.539473684","FpDensityMorgan3":"2.210526316","FractionCSP3":"0.642857143","H2O_3DPSA":"178.0","HELM":"PEPTIDE7149{[ac-].P.[Me_dL].T.[dNva].[Nva].[d1-Nal].[Me_dA].L.P}$PEPTIDE7149,PEPTIDE7149,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7149{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7149,PEPTIDE7149,4:R3-10:R2$$$","HallKierAlpha":"-6.6","HeavyAtomCount":"76","HeavyAtomMolWt":"974.668","ID":"7149","Ipc":"6.22e+57","Kappa1":"13.27388884","Kappa2":"27.44685822","Kappa3":"15.07515686","LabuteASA":"564.303158","MDCK":"","MaxAbsEStateIndex":"17.21402158","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.21402158","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.781426097","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.861951759","MinPartialCharge":"-0.458375098","MolLogP":"3.1198","MolMR":"285.5195","MolWt":"1058.332","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"418","Original_Name_in_Source_Literature":"L5_64","PAMPA":"-5.39","PC1":"-1.960119069","PC2":"-2.61499679","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"96.15413346","PEOE_VSA7":"92.81099874","PEOE_VSA8":"123.7864621","PEOE_VSA9":"23.30289545","PSA":"","Permeability":"-5.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"110.36","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@@H]1NC(=O)[C@@H](CCC)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2cccc3ccccc23)NC1=O","SMR_VSA1":"166.6606126","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"192.0102532","SMR_VSA6":"26.94537317","SMR_VSA7":"47.86038245","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'Nva', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 0.5733999999999999, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"11.78791537","SlogP_VSA5":"237.8788969","SlogP_VSA6":"42.29693095","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7149","TPSA":"253.04","T_PAMPA":"47.71","VSA_EState1":"744.3786657","VSA_EState10":"0.0","VSA_EState2":"155.12726","VSA_EState3":"-19.38458179","VSA_EState4":"-2.914067081","VSA_EState5":"-59.83695691","VSA_EState6":"-79.06530387","VSA_EState7":"-77.02202023","VSA_EState8":"-76.44966258","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.172021335"},"row_index":1480,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-8.27e-17","BCUT2D_CHGLO":"-2.701469923","BCUT2D_LOGPHI":"-1.11e-17","BCUT2D_LOGPLOW":"-2.898056629","BCUT2D_MRHI":"3.95e-16","BCUT2D_MRLOW":"-1.134986285","BCUT2D_MWHI":"10.12829446","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.391958613","BertzCT":"6438.653585","CHCl3_3DPSA":"185.0","Caco2":"","Chi0":"129.0690667","Chi0n":"118.2715825","Chi0v":"39.2715825","Chi1":"70.08786326","Chi1n":"59.73287174","Chi1v":"20.49680377","Chi2n":"13.97970701","Chi2v":"13.97970701","Chi3n":"8.600532192","Chi3v":"8.600532192","Chi4n":"5.22575234","Chi4v":"5.22575234","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"416.4527756","EState_VSA10":"44.75195292","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"68.53792781","ExactMolWt":"1139.586711","FpDensityMorgan1":"0.768292683","FpDensityMorgan2":"1.353658537","FpDensityMorgan3":"1.93902439","FractionCSP3":"0.533333333","H2O_3DPSA":"176.0","HELM":"PEPTIDE7150{[ac-].P.[Me_dL].T.[dPhe(4-F)].[Phe(4-F)].[dF].[Me_dA].L.P}$PEPTIDE7150,PEPTIDE7150,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7150{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Phe(4-F)/\">[Phe(4-F)]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7150,PEPTIDE7150,4:R3-10:R2$$$","HallKierAlpha":"-7.78","HeavyAtomCount":"82","HeavyAtomMolWt":"1060.708","ID":"7150","Ipc":"2.04e+58","Kappa1":"15.8948941","Kappa2":"28.76662758","Kappa3":"16.67430745","LabuteASA":"588.9871022","MDCK":"","MaxAbsEStateIndex":"17.48855067","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.48855067","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.957960911","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.835828325","MinPartialCharge":"-0.458375098","MolLogP":"3.13","MolMR":"298.4055","MolWt":"1140.34","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"444","Original_Name_in_Source_Literature":"L5_65","PAMPA":"-5.82","PC1":"-2.994087744","PC2":"-2.066758874","PEOE_VSA1":"50.88556864","PEOE_VSA10":"71.87549192","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"81.78933684","PEOE_VSA7":"104.5892783","PEOE_VSA8":"122.8247264","PEOE_VSA9":"31.52744679","PSA":"","Permeability":"-5.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"90.08","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.9584084","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"165.5606192","SMR_VSA6":"26.94537317","SMR_VSA7":"106.8762394","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(4-F)', 'Phe(4-F)', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1550999999999998, 1.1550999999999998, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"71.8010095","SlogP_VSA4":"23.42235705","SlogP_VSA5":"204.3272819","SlogP_VSA6":"78.5514432","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7150","TPSA":"253.04","T_PAMPA":"21.63","VSA_EState1":"747.5765737","VSA_EState10":"0.0","VSA_EState2":"156.3292763","VSA_EState3":"-14.66919678","VSA_EState4":"-9.184200326","VSA_EState5":"-64.82807264","VSA_EState6":"-97.1652963","VSA_EState7":"-63.7949434","VSA_EState8":"-65.09747387","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.146759463"},"row_index":1481,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-9.2e-17","BCUT2D_CHGLO":"-2.701464597","BCUT2D_LOGPHI":"-1.86e-17","BCUT2D_LOGPLOW":"-2.898062261","BCUT2D_MRHI":"3.68e-16","BCUT2D_MRLOW":"-1.134986285","BCUT2D_MWHI":"10.12662884","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.391958613","BertzCT":"6438.653585","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"129.0690667","Chi0n":"118.2715825","Chi0v":"39.2715825","Chi1":"70.08786326","Chi1n":"59.73287174","Chi1v":"20.49680377","Chi2n":"13.97970701","Chi2v":"13.97970701","Chi3n":"8.636246478","Chi3v":"8.636246478","Chi4n":"5.24937512","Chi4v":"5.24937512","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"416.4527756","EState_VSA10":"44.75195292","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"68.53792781","ExactMolWt":"1139.586711","FpDensityMorgan1":"0.780487805","FpDensityMorgan2":"1.402439024","FpDensityMorgan3":"2.024390244","FractionCSP3":"0.533333333","H2O_3DPSA":"176.0","HELM":"PEPTIDE7151{[ac-].P.[Me_dL].T.[dPhe(3,4-diF)].F.[dF].[Me_dA].L.P}$PEPTIDE7151,PEPTIDE7151,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7151{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7151,PEPTIDE7151,4:R3-10:R2$$$","HallKierAlpha":"-7.78","HeavyAtomCount":"82","HeavyAtomMolWt":"1060.708","ID":"7151","Ipc":"1.23e+59","Kappa1":"15.8948941","Kappa2":"28.76662758","Kappa3":"16.45157007","LabuteASA":"588.9871022","MDCK":"","MaxAbsEStateIndex":"17.46926511","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.46926511","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.955008201","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.855113883","MinPartialCharge":"-0.458375098","MolLogP":"3.13","MolMR":"298.4055","MolWt":"1140.34","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"444","Original_Name_in_Source_Literature":"L5_66","PAMPA":"-5.82","PC1":"-3.064437904","PC2":"-1.887541924","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"93.87417425","PEOE_VSA7":"92.5044409","PEOE_VSA8":"122.8247264","PEOE_VSA9":"31.52744679","PSA":"","Permeability":"-5.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"44.17","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.9584084","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"165.5606192","SMR_VSA6":"26.94537317","SMR_VSA7":"106.8762394","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(3,4-diF)', 'F', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.2941999999999996, 1.0159999999999998, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"71.8010095","SlogP_VSA4":"23.42235705","SlogP_VSA5":"204.3272819","SlogP_VSA6":"78.5514432","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7151","TPSA":"253.04","T_PAMPA":"21.56","VSA_EState1":"747.8848249","VSA_EState10":"0.0","VSA_EState2":"156.2747011","VSA_EState3":"-14.7051254","VSA_EState4":"-9.25013317","VSA_EState5":"-65.88610012","VSA_EState6":"-96.15211126","VSA_EState7":"-63.8707061","VSA_EState8":"-65.12868334","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.146759463"},"row_index":1482,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-7.69e-17","BCUT2D_CHGLO":"-2.701472351","BCUT2D_LOGPHI":"1.64e-17","BCUT2D_LOGPLOW":"-2.898055348","BCUT2D_MRHI":"3.33e-16","BCUT2D_MRLOW":"-1.134986286","BCUT2D_MWHI":"10.12838537","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.391958613","BertzCT":"6438.653585","CHCl3_3DPSA":"201.0","Caco2":"","Chi0":"129.0690667","Chi0n":"118.2715825","Chi0v":"39.2715825","Chi1":"70.08786326","Chi1n":"59.73287174","Chi1v":"20.49680377","Chi2n":"13.97970701","Chi2v":"13.97970701","Chi3n":"8.636246478","Chi3v":"8.636246478","Chi4n":"5.24937512","Chi4v":"5.24937512","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"416.4527756","EState_VSA10":"44.75195292","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"68.53792781","ExactMolWt":"1139.586711","FpDensityMorgan1":"0.780487805","FpDensityMorgan2":"1.402439024","FpDensityMorgan3":"2.012195122","FractionCSP3":"0.533333333","H2O_3DPSA":"197.0","HELM":"PEPTIDE7152{[ac-].P.[Me_dL].T.[dF].F.[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7152,PEPTIDE7152,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7152{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7152,PEPTIDE7152,4:R3-10:R2$$$","HallKierAlpha":"-7.78","HeavyAtomCount":"82","HeavyAtomMolWt":"1060.708","ID":"7152","Ipc":"5.58e+58","Kappa1":"15.8948941","Kappa2":"28.76662758","Kappa3":"16.45157007","LabuteASA":"588.9871022","MDCK":"","MaxAbsEStateIndex":"17.51125007","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.51125007","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.968358528","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.813128929","MinPartialCharge":"-0.458375098","MolLogP":"3.13","MolMR":"298.4055","MolWt":"1140.34","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"444","Original_Name_in_Source_Literature":"L5_67","PAMPA":"-5.78","PC1":"-3.069906112","PC2":"-1.882431729","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"93.87417425","PEOE_VSA7":"92.5044409","PEOE_VSA8":"122.8247264","PEOE_VSA9":"31.52744679","PSA":"","Permeability":"-5.78","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"57.92","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.9584084","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"165.5606192","SMR_VSA6":"26.94537317","SMR_VSA7":"106.8762394","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'F', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 1.0159999999999998, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"71.8010095","SlogP_VSA4":"23.42235705","SlogP_VSA5":"204.3272819","SlogP_VSA6":"78.5514432","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7152","TPSA":"253.04","T_PAMPA":"23.12","VSA_EState1":"747.7131783","VSA_EState10":"0.0","VSA_EState2":"156.2790534","VSA_EState3":"-14.65673045","VSA_EState4":"-9.25013317","VSA_EState5":"-65.62436287","VSA_EState6":"-96.34754055","VSA_EState7":"-63.80569924","VSA_EState8":"-65.14109872","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.146759463"},"row_index":1483,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.33e-16","BCUT2D_CHGLO":"-2.823391664","BCUT2D_LOGPHI":"-2.31e-16","BCUT2D_LOGPLOW":"-2.896653985","BCUT2D_MRHI":"-9.03e-17","BCUT2D_MRLOW":"-1.173910355","BCUT2D_MWHI":"1.04e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.723898718","BertzCT":"6074.941829","CHCl3_3DPSA":"198.0","Caco2":"","Chi0":"132.1408635","Chi0n":"123.5156536","Chi0v":"36.51565355","Chi1":"69.9870103","Chi1n":"62.10490727","Chi1v":"18.86883929","Chi2n":"12.72674253","Chi2v":"12.72674253","Chi3n":"7.849049956","Chi3v":"7.849049956","Chi4n":"4.703658673","Chi4v":"4.703658673","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"396.3354805","EState_VSA10":"40.63967726","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.61627193","ExactMolWt":"1061.652505","FpDensityMorgan1":"0.855263158","FpDensityMorgan2":"1.565789474","FpDensityMorgan3":"2.25","FractionCSP3":"0.714285714","H2O_3DPSA":"194.0","HELM":"PEPTIDE7153{[ac-].P.[Me_dL].T.[dAbu].[Hph].[dCha].[Me_dA].L.P}$PEPTIDE7153,PEPTIDE7153,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7153{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7153,PEPTIDE7153,4:R3-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"76","HeavyAtomMolWt":"974.668","ID":"7153","Ipc":"1.76e+60","Kappa1":"12.82542925","Kappa2":"28.3390103","Kappa3":"16.22466584","LabuteASA":"571.6953127","MDCK":"","MaxAbsEStateIndex":"17.20939239","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.20939239","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.943388549","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.868538069","MinPartialCharge":"-0.458375098","MolLogP":"3.1369","MolMR":"284.2975","MolWt":"1062.364","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"422","Original_Name_in_Source_Literature":"L5_68","PAMPA":"-5.96","PC1":"-3.009513238","PC2":"-3.845877553","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"96.33617863","PEOE_VSA7":"100.6783578","PEOE_VSA8":"125.6380885","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-5.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"60.17","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](CCc2ccccc2)NC1=O","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"210.6500607","SMR_VSA6":"26.94537317","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Hph', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 1.4060999999999997, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"262.0017387","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7153","TPSA":"253.04","T_PAMPA":"16.09","VSA_EState1":"783.635281","VSA_EState10":"0.0","VSA_EState2":"155.3800875","VSA_EState3":"-15.61530632","VSA_EState4":"-2.863975328","VSA_EState5":"-67.55320414","VSA_EState6":"-76.82581687","VSA_EState7":"-101.053359","VSA_EState8":"-71.93704018","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.169384309"},"row_index":1484,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.26e-16","BCUT2D_CHGLO":"-2.822761921","BCUT2D_LOGPHI":"-2.29e-16","BCUT2D_LOGPLOW":"-2.900624432","BCUT2D_MRHI":"-1.05e-16","BCUT2D_MRLOW":"-1.173907667","BCUT2D_MWHI":"9.16e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.774702198","BertzCT":"6074.941829","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"132.1408635","Chi0n":"123.5156536","Chi0v":"36.51565355","Chi1":"69.9870103","Chi1n":"62.10490727","Chi1v":"18.86883929","Chi2n":"12.72674253","Chi2v":"12.72674253","Chi3n":"7.849049956","Chi3v":"7.849049956","Chi4n":"4.759560372","Chi4v":"4.759560372","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"396.3354805","EState_VSA10":"46.12271148","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"78.1332377","ExactMolWt":"1061.652505","FpDensityMorgan1":"0.855263158","FpDensityMorgan2":"1.565789474","FpDensityMorgan3":"2.25","FractionCSP3":"0.714285714","H2O_3DPSA":"190.0","HELM":"PEPTIDE7154{[ac-].P.[Me_dL].T.[dCha].[Nva].[dF].[Me_dA].L.P}$PEPTIDE7154,PEPTIDE7154,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7154{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7154,PEPTIDE7154,4:R3-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"76","HeavyAtomMolWt":"974.668","ID":"7154","Ipc":"5.670000000000001e+59","Kappa1":"12.82542925","Kappa2":"28.3390103","Kappa3":"16.22466584","LabuteASA":"571.6953127","MDCK":"","MaxAbsEStateIndex":"17.60344982","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.60344982","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.009909098","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.073602924","MinPartialCharge":"-0.458375098","MolLogP":"3.1369","MolMR":"284.2975","MolWt":"1062.364","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"422","Original_Name_in_Source_Literature":"L5_69","PAMPA":"-5.53","PC1":"-3.193408186","PC2":"-3.746853888","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"102.7091035","PEOE_VSA7":"87.93250799","PEOE_VSA8":"132.0110135","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-5.53","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"50.26","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@@H]1NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"210.6500607","SMR_VSA6":"26.94537317","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'Nva', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 0.5733999999999999, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"262.0017387","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7154","TPSA":"253.04","T_PAMPA":"37.8","VSA_EState1":"784.7724337","VSA_EState10":"0.0","VSA_EState2":"156.1089875","VSA_EState3":"-15.72926284","VSA_EState4":"-3.009460415","VSA_EState5":"-67.89979603","VSA_EState6":"-77.39952742","VSA_EState7":"-102.1370503","VSA_EState8":"-71.5396575","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.169384309"},"row_index":1485,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.39e-16","BCUT2D_CHGLO":"-2.705773994","BCUT2D_LOGPHI":"-2.54e-16","BCUT2D_LOGPLOW":"-2.896981511","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.135058908","BCUT2D_MWHI":"5.09e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.888029197","BertzCT":"5332.336249","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"124.1767619","Chi0n":"116.0156536","Chi0v":"33.01565355","Chi1":"64.81158381","Chi1n":"57.85490727","Chi1v":"16.61883929","Chi2n":"11.22674253","Chi2v":"11.22674253","Chi3n":"6.786549956","Chi3v":"6.786549956","Chi4n":"4.075359523","Chi4v":"4.075359523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"355.6239122","EState_VSA10":"36.52740159","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.24551337","ExactMolWt":"973.6212045","FpDensityMorgan1":"0.826086957","FpDensityMorgan2":"1.463768116","FpDensityMorgan3":"2.101449275","FractionCSP3":"0.795918367","H2O_3DPSA":"193.0","HELM":"PEPTIDE7155{[ac-].P.[Me_dL].T.[dNva].L.[dNva].[Me_dA].L.P}$PEPTIDE7155,PEPTIDE7155,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7155{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7155,PEPTIDE7155,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"69","HeavyAtomMolWt":"890.591","ID":"7155","Ipc":"1.55e+54","Kappa1":"11.32537463","Kappa2":"26.61570111","Kappa3":"15.85734163","LabuteASA":"525.6592256","MDCK":"","MaxAbsEStateIndex":"17.09727319","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.09727319","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.994330812","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.88843135","MinPartialCharge":"-0.458375098","MolLogP":"1.77","MolMR":"257.3225","MolWt":"974.255","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"390","Original_Name_in_Source_Literature":"L5_7","PAMPA":"-5.91","PC1":"-2.11720315","PC2":"-5.300839024","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"67.56098674","PEOE_VSA7":"88.7419814","PEOE_VSA8":"127.0088471","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.91","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"86.67","R_RRCK":"","RingCount":"3","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CCC)NC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"166.6606126","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"205.7140374","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'L', 'dNva', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 0.8193999999999995, 0.5733999999999999, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"252.3921546","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7155","TPSA":"253.04","T_PAMPA":"17.69","VSA_EState1":"732.0497823","VSA_EState10":"0.0","VSA_EState2":"152.8876043","VSA_EState3":"-15.62280624","VSA_EState4":"0.0","VSA_EState5":"-66.77330438","VSA_EState6":"-64.79351956","VSA_EState7":"-77.70727177","VSA_EState8":"-88.12381805","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.156987866"},"row_index":1486,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.8e-16","BCUT2D_CHGLO":"-2.822606281","BCUT2D_LOGPHI":"-1.76e-16","BCUT2D_LOGPLOW":"-2.901088754","BCUT2D_MRHI":"-4.65e-17","BCUT2D_MRLOW":"-1.173903302","BCUT2D_MWHI":"8.95e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.785618837","BertzCT":"6074.941829","CHCl3_3DPSA":"185.0","Caco2":"","Chi0":"132.1408635","Chi0n":"123.5156536","Chi0v":"36.51565355","Chi1":"69.9870103","Chi1n":"62.10490727","Chi1v":"18.86883929","Chi2n":"12.72674253","Chi2v":"12.72674253","Chi3n":"7.849049956","Chi3v":"7.849049956","Chi4n":"4.759560372","Chi4v":"4.759560372","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"396.3354805","EState_VSA10":"48.86422859","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"75.39172059","ExactMolWt":"1061.652505","FpDensityMorgan1":"0.855263158","FpDensityMorgan2":"1.565789474","FpDensityMorgan3":"2.25","FractionCSP3":"0.714285714","H2O_3DPSA":"181.0","HELM":"PEPTIDE7156{[ac-].P.[Me_dL].T.[dCha].F.[dNva].[Me_dA].L.P}$PEPTIDE7156,PEPTIDE7156,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7156{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7156,PEPTIDE7156,4:R3-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"76","HeavyAtomMolWt":"974.668","ID":"7156","Ipc":"2.18e+60","Kappa1":"12.82542925","Kappa2":"28.3390103","Kappa3":"16.22466584","LabuteASA":"571.6953127","MDCK":"","MaxAbsEStateIndex":"17.65970472","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.65970472","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.024804359","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.06674335","MinPartialCharge":"-0.458375098","MolLogP":"3.1369","MolMR":"284.2975","MolWt":"1062.364","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"422","Original_Name_in_Source_Literature":"L5_70","PAMPA":"-5.33","PC1":"-3.21767613","PC2":"-3.722435203","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"102.7091035","PEOE_VSA7":"87.93250799","PEOE_VSA8":"132.0110135","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-5.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"60.17","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"210.6500607","SMR_VSA6":"26.94537317","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'F', 'dNva', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 1.0159999999999998, 0.5733999999999999, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"262.0017387","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7156","TPSA":"253.04","T_PAMPA":"52.88","VSA_EState1":"784.9590569","VSA_EState10":"0.0","VSA_EState2":"156.0944195","VSA_EState3":"-15.66226871","VSA_EState4":"-3.111880681","VSA_EState5":"-67.88465327","VSA_EState6":"-77.78505181","VSA_EState7":"-101.9677871","VSA_EState8":"-71.47516818","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.169384309"},"row_index":1487,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
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href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7157,PEPTIDE7157,4:R3-10:R2$$$","HallKierAlpha":"-7.98","HeavyAtomCount":"84","HeavyAtomMolWt":"1088.718","ID":"7157","Ipc":"2.2499999999999997e+60","Kappa1":"16.29839088","Kappa2":"29.50964607","Kappa3":"16.85529441","LabuteASA":"603.2755305","MDCK":"","MaxAbsEStateIndex":"17.57612921","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.57612921","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.981502889","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.854253189","MinPartialCharge":"-0.496768219","MolLogP":"3.1386","MolMR":"304.9575","MolWt":"1170.366","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"456","Original_Name_in_Source_Literature":"L5_71","PAMPA":"-5.92","PC1":"-3.796316577","PC2":"-2.435415125","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"75.74691813","PEOE_VSA7":"104.5892783","PEOE_VSA8":"122.8247264","PEOE_VSA9":"41.30691636","PSA":"","Permeability":"-5.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"56.69","R_RRCK":"","RingCount":"6","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(C)=O)[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc3ccc(F)c(F)c3)NC2=O)cc1","SMR_VSA1":"177.4367885","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"165.5606192","SMR_VSA6":"33.98332563","SMR_VSA7":"100.8338206","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'Tyr(Me)', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 1.0245999999999995, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"8.780830095","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"71.8010095","SlogP_VSA4":"23.42235705","SlogP_VSA5":"207.068799","SlogP_VSA6":"72.50902449","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7157","TPSA":"262.27","T_PAMPA":"17.4","VSA_EState1":"769.3686657","VSA_EState10":"0.0","VSA_EState2":"156.7971504","VSA_EState3":"-14.84376012","VSA_EState4":"-9.458917245","VSA_EState5":"-68.27554219","VSA_EState6":"-95.77071571","VSA_EState7":"-64.21860446","VSA_EState8":"-65.41534393","VSA_EState9":"-4.266265738","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.137631557"},"row_index":1488,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.43e-16","BCUT2D_CHGLO":"-2.822605938","BCUT2D_LOGPHI":"-2.3e-16","BCUT2D_LOGPLOW":"-2.901086592","BCUT2D_MRHI":"-4.88e-17","BCUT2D_MRLOW":"-1.17390377","BCUT2D_MWHI":"8.45e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.807911135","BertzCT":"6212.010921","CHCl3_3DPSA":"215.0","Caco2":"","Chi0":"135.3479703","Chi0n":"126.4239018","Chi0v":"37.42390185","Chi1":"71.67146171","Chi1n":"63.51315556","Chi1v":"19.27708758","Chi2n":"13.03292875","Chi2v":"13.03292875","Chi3n":"8.053174101","Chi3v":"8.053174101","Chi4n":"4.861622445","Chi4v":"4.861622445","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"403.0805261","EState_VSA10":"52.97650426","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"74.02096203","ExactMolWt":"1091.663069","FpDensityMorgan1":"0.871794872","FpDensityMorgan2":"1.58974359","FpDensityMorgan3":"2.269230769","FractionCSP3":"0.719298246","H2O_3DPSA":"216.0","HELM":"PEPTIDE7158{[ac-].P.[Me_dL].T.[dCha].[Tyr(Me)].[dNva].[Me_dA].L.P}$PEPTIDE7158,PEPTIDE7158,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7158{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7158,PEPTIDE7158,4:R3-10:R2$$$","HallKierAlpha":"-6.28","HeavyAtomCount":"78","HeavyAtomMolWt":"1002.678","ID":"7158","Ipc":"1.9099999999999998e+62","Kappa1":"13.22002017","Kappa2":"29.08292755","Kappa3":"16.62692842","LabuteASA":"585.9837411","MDCK":"","MaxAbsEStateIndex":"17.72458386","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.72458386","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.03794872","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.107867611","MinPartialCharge":"-0.496768219","MolLogP":"3.1455","MolMR":"290.8495","MolWt":"1092.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_72","PAMPA":"-5.95","PC1":"-3.996142891","PC2":"-4.239315012","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"84.58184741","PEOE_VSA7":"100.0173454","PEOE_VSA8":"132.0110135","PEOE_VSA9":"30.34084791","PSA":"","Permeability":"-5.95","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.47","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O","SMR_VSA1":"179.6220269","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"210.6500607","SMR_VSA6":"33.98332563","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'Tyr(Me)', 'dNva', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 1.0245999999999995, 0.5733999999999999, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"264.7432558","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7158","TPSA":"262.27","T_PAMPA":"16.34","VSA_EState1":"806.6170325","VSA_EState10":"0.0","VSA_EState2":"156.6125165","VSA_EState3":"-15.84929838","VSA_EState4":"-3.24438824","VSA_EState5":"-70.60430065","VSA_EState6":"-76.88212282","VSA_EState7":"-102.6147673","VSA_EState8":"-71.79053765","VSA_EState9":"-4.327467341","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.158841744"},"row_index":1489,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.8e-16","BCUT2D_CHGLO":"-2.823283036","BCUT2D_LOGPHI":"-2.3e-16","BCUT2D_LOGPLOW":"-2.897881167","BCUT2D_MRHI":"-4.87e-17","BCUT2D_MRLOW":"-1.173910545","BCUT2D_MWHI":"1.3e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.769361467","BertzCT":"6212.010921","CHCl3_3DPSA":"199.0","Caco2":"","Chi0":"135.3479703","Chi0n":"126.4239018","Chi0v":"37.42390185","Chi1":"71.67146171","Chi1n":"63.51315556","Chi1v":"19.27708758","Chi2n":"13.03292875","Chi2v":"13.03292875","Chi3n":"8.053174101","Chi3v":"8.053174101","Chi4n":"4.861622445","Chi4v":"4.861622445","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"403.0805261","EState_VSA10":"46.12271148","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"80.87475481","ExactMolWt":"1091.663069","FpDensityMorgan1":"0.871794872","FpDensityMorgan2":"1.58974359","FpDensityMorgan3":"2.269230769","FractionCSP3":"0.719298246","H2O_3DPSA":"201.0","HELM":"PEPTIDE7159{[ac-].P.[Me_dL].T.[dNva].[Tyr(Me)].[dCha].[Me_dA].L.P}$PEPTIDE7159,PEPTIDE7159,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7159{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7159,PEPTIDE7159,4:R3-10:R2$$$","HallKierAlpha":"-6.28","HeavyAtomCount":"78","HeavyAtomMolWt":"1002.678","ID":"7159","Ipc":"5.959999999999999e+61","Kappa1":"13.22002017","Kappa2":"29.08292755","Kappa3":"16.62692842","LabuteASA":"585.9837411","MDCK":"","MaxAbsEStateIndex":"17.39516568","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.39516568","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.014320465","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.958526134","MinPartialCharge":"-0.496768219","MolLogP":"3.1455","MolMR":"290.8495","MolWt":"1092.39","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_73","PAMPA":"-6.85","PC1":"-3.808386287","PC2":"-4.267763297","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"84.58184741","PEOE_VSA7":"100.0173454","PEOE_VSA8":"132.0110135","PEOE_VSA9":"30.34084791","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"56.52","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O","SMR_VSA1":"179.6220269","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"210.6500607","SMR_VSA6":"33.98332563","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'Tyr(Me)', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 1.0245999999999995, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"264.7432558","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7159","TPSA":"262.27","T_PAMPA":"0.0","VSA_EState1":"805.7993202","VSA_EState10":"0.0","VSA_EState2":"156.3394559","VSA_EState3":"-15.75520471","VSA_EState4":"-3.24438824","VSA_EState5":"-70.28139757","VSA_EState6":"-76.79186679","VSA_EState7":"-101.822503","VSA_EState8":"-71.99928176","VSA_EState9":"-4.327467341","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.158841744"},"row_index":1490,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.93e-16","BCUT2D_CHGLO":"-2.701825664","BCUT2D_LOGPHI":"-4.79e-17","BCUT2D_LOGPLOW":"-2.895865263","BCUT2D_MRHI":"9.66e-17","BCUT2D_MRLOW":"-1.134986479","BCUT2D_MWHI":"2.73e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.355392741","BertzCT":"6428.105754","CHCl3_3DPSA":"204.0","Caco2":"","Chi0":"128.4143662","Chi0n":"119.0156536","Chi0v":"38.01565355","Chi1":"69.48380398","Chi1n":"60.10490727","Chi1v":"19.86883929","Chi2n":"13.60174253","Chi2v":"13.60174253","Chi3n":"8.599049956","Chi3v":"8.599049956","Chi4n":"5.294109523","Chi4v":"5.294109523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"410.8368043","EState_VSA10":"46.12271148","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"69.90868636","ExactMolWt":"1091.605554","FpDensityMorgan1":"0.82278481","FpDensityMorgan2":"1.53164557","FpDensityMorgan3":"2.253164557","FractionCSP3":"0.559322034","H2O_3DPSA":"176.0","HELM":"PEPTIDE7160{[ac-].P.[Me_dL].T.[dAbu].F.[d1-Nal].[Me_dA].L.P}$PEPTIDE7160,PEPTIDE7160,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7160{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7160,PEPTIDE7160,4:R3-10:R2$$$","HallKierAlpha":"-7.38","HeavyAtomCount":"79","HeavyAtomMolWt":"1010.701","ID":"7160","Ipc":"2.3700000000000002e+58","Kappa1":"14.37696107","Kappa2":"27.47335606","Kappa3":"15.25944502","LabuteASA":"577.4554848","MDCK":"","MaxAbsEStateIndex":"17.19603808","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.19603808","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.753027389","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.754240006","MinPartialCharge":"-0.458375098","MolLogP":"3.1723","MolMR":"296.1405","MolWt":"1092.349","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"L5_74","PAMPA":"-5.47","PC1":"-1.756388646","PC2":"-1.42351014","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"106.7684851","PEOE_VSA7":"92.00152533","PEOE_VSA8":"120.5640771","PEOE_VSA9":"30.15668824","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"91.09","R_RRCK":"","RingCount":"6","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O","SMR_VSA1":"163.9190955","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"172.4125113","SMR_VSA6":"26.94537317","SMR_VSA7":"83.63592748","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'F', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 1.0159999999999998, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"11.78791537","SlogP_VSA5":"214.7301645","SlogP_VSA6":"72.50902449","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7160","TPSA":"253.04","T_PAMPA":"42.12","VSA_EState1":"732.3678457","VSA_EState10":"0.0","VSA_EState2":"155.8472695","VSA_EState3":"-18.67006021","VSA_EState4":"-5.788573958","VSA_EState5":"-58.91455759","VSA_EState6":"-89.48751244","VSA_EState7":"-63.52110316","VSA_EState8":"-70.74997448","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.155574093"},"row_index":1491,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.29e-16","BCUT2D_CHGLO":"-2.701825491","BCUT2D_LOGPHI":"-1.17e-16","BCUT2D_LOGPLOW":"-2.89586291","BCUT2D_MRHI":"1.56e-16","BCUT2D_MRLOW":"-1.134986633","BCUT2D_MWHI":"3.61e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.375264984","BertzCT":"6566.149956","CHCl3_3DPSA":"192.0","Caco2":"","Chi0":"131.621473","Chi0n":"121.9239018","Chi0v":"38.92390185","Chi1":"71.16825539","Chi1n":"61.51315556","Chi1v":"20.27708758","Chi2n":"13.90792875","Chi2v":"13.90792875","Chi3n":"8.803174101","Chi3v":"8.803174101","Chi4n":"5.396171595","Chi4v":"5.396171595","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"417.5818499","EState_VSA10":"46.12271148","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"72.65020348","ExactMolWt":"1121.616119","FpDensityMorgan1":"0.851851852","FpDensityMorgan2":"1.580246914","FpDensityMorgan3":"2.296296296","FractionCSP3":"0.566666667","H2O_3DPSA":"195.0","HELM":"PEPTIDE7161{[ac-].P.[Me_dL].T.[dAbu].[Tyr(Me)].[d1-Nal].[Me_dA].L.P}$PEPTIDE7161,PEPTIDE7161,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7161{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7161,PEPTIDE7161,4:R3-10:R2$$$","HallKierAlpha":"-7.58","HeavyAtomCount":"81","HeavyAtomMolWt":"1038.711","ID":"7161","Ipc":"3.8399999999999996e+60","Kappa1":"14.77803651","Kappa2":"28.21592715","Kappa3":"15.66332929","LabuteASA":"591.7439132","MDCK":"","MaxAbsEStateIndex":"17.26091722","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.26091722","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.776590458","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.795364266","MinPartialCharge":"-0.496768219","MolLogP":"3.1809","MolMR":"302.6925","MolWt":"1122.375","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"440","Original_Name_in_Source_Literature":"L5_75","PAMPA":"-5.64","PC1":"-2.514097778","PC2":"-1.985617062","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"88.64122896","PEOE_VSA7":"104.0863627","PEOE_VSA8":"120.5640771","PEOE_VSA9":"39.93615781","PSA":"","Permeability":"-5.64","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.0","R_RRCK":"","RingCount":"6","SMILES":"CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O","SMR_VSA1":"171.3974755","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"172.4125113","SMR_VSA6":"33.98332563","SMR_VSA7":"77.59350877","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Tyr(Me)', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 1.0245999999999995, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"11.78791537","SlogP_VSA5":"217.4716816","SlogP_VSA6":"66.46660578","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7161","TPSA":"262.27","T_PAMPA":"30.49","VSA_EState1":"753.9606556","VSA_EState10":"0.0","VSA_EState2":"156.3653665","VSA_EState3":"-18.92009032","VSA_EState4":"-5.959219775","VSA_EState5":"-61.48188343","VSA_EState6":"-88.88496822","VSA_EState7":"-63.93400838","VSA_EState8":"-71.07120098","VSA_EState9":"-4.241317624","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.145953698"},"row_index":1492,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.98e-16","BCUT2D_CHGLO":"-2.703465894","BCUT2D_LOGPHI":"-1.14e-16","BCUT2D_LOGPLOW":"-2.897939178","BCUT2D_MRHI":"1.1e-17","BCUT2D_MRLOW":"-1.135072314","BCUT2D_MWHI":"2.21e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.768199079","BertzCT":"6252.308845","CHCl3_3DPSA":"177.0","Caco2":"","Chi0":"131.6049651","Chi0n":"121.893618","Chi0v":"37.89361803","Chi1":"70.41243678","Chi1n":"61.29388951","Chi1v":"19.55782153","Chi2n":"13.29072477","Chi2v":"13.29072477","Chi3n":"8.068541074","Chi3v":"8.068541074","Chi4n":"4.869305931","Chi4v":"4.869305931","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"406.8730953","EState_VSA10":"44.75195292","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"75.39172059","ExactMolWt":"1101.627433","FpDensityMorgan1":"0.82278481","FpDensityMorgan2":"1.46835443","FpDensityMorgan3":"2.113924051","FractionCSP3":"0.620689655","H2O_3DPSA":"176.0","HELM":"PEPTIDE7162{[ac-].P.[Me_dL].T.[dPhe(4-F)].[Hph].[dL].[Me_dA].L.P}$PEPTIDE7162,PEPTIDE7162,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7162{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7162,PEPTIDE7162,4:R3-10:R2$$$","HallKierAlpha":"-6.93","HeavyAtomCount":"79","HeavyAtomMolWt":"1017.688","ID":"7162","Ipc":"1.03e+60","Kappa1":"14.20715972","Kappa2":"28.80133492","Kappa3":"17.28124272","LabuteASA":"582.2490935","MDCK":"","MaxAbsEStateIndex":"17.512448","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.512448","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.930309521","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.905273832","MinPartialCharge":"-0.458375098","MolLogP":"3.1844","MolMR":"292.3735","MolWt":"1102.36","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_76","PAMPA":"-5.47","PC1":"-3.033648924","PC2":"-3.258909124","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"83.40828366","PEOE_VSA7":"111.9537218","PEOE_VSA8":"122.4157036","PEOE_VSA9":"26.04441257","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"66.83","R_RRCK":"","RingCount":"5","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.4217862","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"185.6373283","SMR_VSA6":"26.94537317","SMR_VSA7":"71.32589219","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(4-F)', 'Hph', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1550999999999998, 1.4060999999999997, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"23.4990939","SlogP_VSA5":"232.0672572","SlogP_VSA6":"54.38176837","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7162","TPSA":"253.04","T_PAMPA":"41.55","VSA_EState1":"772.9043924","VSA_EState10":"0.0","VSA_EState2":"156.0582856","VSA_EState3":"-15.3879006","VSA_EState4":"-6.107936831","VSA_EState5":"-69.75022757","VSA_EState6":"-87.77937381","VSA_EState7":"-71.42032504","VSA_EState8":"-77.35024746","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.162092048"},"row_index":1493,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.32e-16","BCUT2D_CHGLO":"-2.705603197","BCUT2D_LOGPHI":"-1.44e-16","BCUT2D_LOGPLOW":"-2.89865401","BCUT2D_MRHI":"5.75e-17","BCUT2D_MRLOW":"-1.13503772","BCUT2D_MWHI":"2.64e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.762725633","BertzCT":"6252.308845","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"131.6049651","Chi0n":"121.893618","Chi0v":"37.89361803","Chi1":"70.41243678","Chi1n":"61.29388951","Chi1v":"19.55782153","Chi2n":"13.29072477","Chi2v":"13.29072477","Chi3n":"8.068541074","Chi3v":"8.068541074","Chi4n":"4.869305931","Chi4v":"4.869305931","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"406.8730953","EState_VSA10":"46.12271148","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"74.02096203","ExactMolWt":"1101.627433","FpDensityMorgan1":"0.82278481","FpDensityMorgan2":"1.481012658","FpDensityMorgan3":"2.139240506","FractionCSP3":"0.620689655","H2O_3DPSA":"191.0","HELM":"PEPTIDE7163{[ac-].P.[Me_dL].T.[dL].[Hph].[dPhe(4-F)].[Me_dA].L.P}$PEPTIDE7163,PEPTIDE7163,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7163{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7163,PEPTIDE7163,4:R3-10:R2$$$","HallKierAlpha":"-6.93","HeavyAtomCount":"79","HeavyAtomMolWt":"1017.688","ID":"7163","Ipc":"8.22e+59","Kappa1":"14.20715972","Kappa2":"28.80133492","Kappa3":"17.28124272","LabuteASA":"582.2490935","MDCK":"","MaxAbsEStateIndex":"17.46647407","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.46647407","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.930309521","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.984249706","MinPartialCharge":"-0.458375098","MolLogP":"3.1844","MolMR":"292.3735","MolWt":"1102.36","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_77","PAMPA":"-5.3","PC1":"-3.051673386","PC2":"-3.272059326","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"83.40828366","PEOE_VSA7":"111.9537218","PEOE_VSA8":"122.4157036","PEOE_VSA9":"26.04441257","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"93.63","R_RRCK":"","RingCount":"5","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.4217862","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"185.6373283","SMR_VSA6":"26.94537317","SMR_VSA7":"71.32589219","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Hph', 'dPhe(4-F)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.4060999999999997, 1.1550999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"23.4990939","SlogP_VSA5":"232.0672572","SlogP_VSA6":"54.38176837","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7163","TPSA":"253.04","T_PAMPA":"55.18","VSA_EState1":"772.8633827","VSA_EState10":"0.0","VSA_EState2":"156.0918566","VSA_EState3":"-15.48661498","VSA_EState4":"-5.945392824","VSA_EState5":"-69.90314932","VSA_EState6":"-87.29898108","VSA_EState7":"-71.51569374","VSA_EState8":"-77.63874069","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.162092048"},"row_index":1494,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.12e-16","BCUT2D_CHGLO":"-2.82290512","BCUT2D_LOGPHI":"-2.79e-16","BCUT2D_LOGPLOW":"-2.902333413","BCUT2D_MRHI":"-1.74e-16","BCUT2D_MRLOW":"-1.173917873","BCUT2D_MWHI":"4.25e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.32561361","BertzCT":"5877.69964","CHCl3_3DPSA":"182.0","Caco2":"","Chi0":"134.6767619","Chi0n":"126.5156536","Chi0v":"35.51565355","Chi1":"70.31158381","Chi1n":"63.35490727","Chi1v":"18.11883929","Chi2n":"12.35174253","Chi2v":"12.35174253","Chi3n":"7.411549956","Chi3v":"7.411549956","Chi4n":"4.506261222","Chi4v":"4.506261222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"386.5306023","EState_VSA10":"43.38119437","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"86.35778904","ExactMolWt":"1041.683805","FpDensityMorgan1":"0.756756757","FpDensityMorgan2":"1.364864865","FpDensityMorgan3":"1.986486486","FractionCSP3":"0.814814815","H2O_3DPSA":"185.0","HELM":"PEPTIDE7164{[ac-].P.[Me_dL].T.[dCha].L.[dL].[Me_dA].L.P}$PEPTIDE7164,PEPTIDE7164,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7164{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7164,PEPTIDE7164,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7164","Ipc":"2.46e+61","Kappa1":"11.89484997","Kappa2":"28.00804682","Kappa3":"16.85409346","LabuteASA":"567.717869","MDCK":"","MaxAbsEStateIndex":"17.64729598","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.64729598","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.057604547","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.165888283","MinPartialCharge":"-0.458375098","MolLogP":"3.1863","MolMR":"278.1535","MolWt":"1042.374","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"418","Original_Name_in_Source_Literature":"L5_78","PAMPA":"-5.66","PC1":"-4.178121263","PC2":"-5.1935002","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"86.67976145","PEOE_VSA7":"100.5298968","PEOE_VSA8":"137.9749156","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"37.09","R_RRCK":"","RingCount":"4","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC2CCCCC2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.626681","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"224.8328122","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'L', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"282.4769977","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7164","TPSA":"253.04","T_PAMPA":"29.57","VSA_EState1":"816.7933849","VSA_EState10":"0.0","VSA_EState2":"156.0281405","VSA_EState3":"-16.53470801","VSA_EState4":"0.0","VSA_EState5":"-82.55768974","VSA_EState6":"-67.07491894","VSA_EState7":"-98.00093511","VSA_EState8":"-90.48660701","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.158112009"},"row_index":1495,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.49e-16","BCUT2D_CHGLO":"-2.823587583","BCUT2D_LOGPHI":"-2.73e-16","BCUT2D_LOGPLOW":"-2.900807186","BCUT2D_MRHI":"-1.29e-16","BCUT2D_MRLOW":"-1.173924981","BCUT2D_MWHI":"4.71e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.292186235","BertzCT":"5877.69964","CHCl3_3DPSA":"202.0","Caco2":"","Chi0":"134.6767619","Chi0n":"126.5156536","Chi0v":"35.51565355","Chi1":"70.31158381","Chi1n":"63.35490727","Chi1v":"18.11883929","Chi2n":"12.35174253","Chi2v":"12.35174253","Chi3n":"7.411549956","Chi3v":"7.411549956","Chi4n":"4.506261222","Chi4v":"4.506261222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"386.5306023","EState_VSA10":"42.01043581","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"87.72854759","ExactMolWt":"1041.683805","FpDensityMorgan1":"0.756756757","FpDensityMorgan2":"1.364864865","FpDensityMorgan3":"1.959459459","FractionCSP3":"0.814814815","H2O_3DPSA":"202.0","HELM":"PEPTIDE7165{[ac-].P.[Me_dL].T.[dL].L.[dCha].[Me_dA].L.P}$PEPTIDE7165,PEPTIDE7165,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7165{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7165,PEPTIDE7165,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"74","HeavyAtomMolWt":"950.646","ID":"7165","Ipc":"2.4499999999999998e+61","Kappa1":"11.89484997","Kappa2":"28.00804682","Kappa3":"16.85409346","LabuteASA":"567.717869","MDCK":"","MaxAbsEStateIndex":"17.43535681","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.43535681","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.043810476","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.080588833","MinPartialCharge":"-0.458375098","MolLogP":"3.1863","MolMR":"278.1535","MolWt":"1042.374","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"418","Original_Name_in_Source_Literature":"L5_79","PAMPA":"-5.76","PC1":"-4.078115493","PC2":"-5.189181733","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"86.67976145","PEOE_VSA7":"100.5298968","PEOE_VSA8":"137.9749156","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.76","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"70.04","R_RRCK":"","RingCount":"4","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC2CCCCC2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.626681","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"29.46978843","SMR_VSA5":"224.8328122","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"29.46978843","SlogP_VSA5":"282.4769977","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7165","TPSA":"253.04","T_PAMPA":"24.23","VSA_EState1":"816.2518079","VSA_EState10":"0.0","VSA_EState2":"155.8548134","VSA_EState3":"-16.48623511","VSA_EState4":"0.0","VSA_EState5":"-82.485082","VSA_EState6":"-67.02064743","VSA_EState7":"-97.1049869","VSA_EState8":"-90.84300313","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.158112009"},"row_index":1496,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.19e-16","BCUT2D_CHGLO":"-2.823376518","BCUT2D_LOGPHI":"-2.41e-16","BCUT2D_LOGPLOW":"-2.895688444","BCUT2D_MRHI":"-8.36e-17","BCUT2D_MRLOW":"-1.173910706","BCUT2D_MWHI":"6.88e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.110023437","BertzCT":"5442.422775","CHCl3_3DPSA":"199.0","Caco2":"","Chi0":"124.6767619","Chi0n":"116.5156536","Chi0v":"33.51565355","Chi1":"65.31158381","Chi1n":"58.35490727","Chi1v":"17.11883929","Chi2n":"11.60174253","Chi2v":"11.60174253","Chi3n":"7.161549956","Chi3v":"7.161549956","Chi4n":"4.269457823","Chi4v":"4.269457823","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"361.0389027","EState_VSA10":"35.15664303","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"83.61627193","ExactMolWt":"985.6212045","FpDensityMorgan1":"0.828571429","FpDensityMorgan2":"1.5","FpDensityMorgan3":"2.128571429","FractionCSP3":"0.8","H2O_3DPSA":"191.0","HELM":"PEPTIDE7166{[ac-].P.[Me_dL].T.[dAbu].[Abu].[dCha].[Me_dA].L.P}$PEPTIDE7166,PEPTIDE7166,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7166{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dAbu/\">[dAbu]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7166,PEPTIDE7166,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"70","HeavyAtomMolWt":"902.602","ID":"7166","Ipc":"2.65e+55","Kappa1":"11.55996823","Kappa2":"26.23526085","Kappa3":"14.86909852","LabuteASA":"531.0183365","MDCK":"","MaxAbsEStateIndex":"16.92062203","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"16.92062203","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.972471784","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.771137145","MinPartialCharge":"-0.458375098","MolLogP":"1.9141","MolMR":"259.8255","MolWt":"986.266","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"394","Original_Name_in_Source_Literature":"L5_8","PAMPA":"-5.66","PC1":"-2.522189129","PC2":"-5.192975213","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"72.97597721","PEOE_VSA7":"88.7419814","PEOE_VSA8":"127.0088471","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-5.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.22","R_RRCK":"","RingCount":"4","SMILES":"CC[C@@H]1NC(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NC1=O","SMR_VSA1":"166.6606126","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"211.1290279","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dAbu', 'Abu', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.1833, 0.1833, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"17.68187306","SlogP_VSA5":"257.8071451","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7166","TPSA":"253.04","T_PAMPA":"0.0","VSA_EState1":"737.37144","VSA_EState10":"0.0","VSA_EState2":"152.7642936","VSA_EState3":"-15.31630981","VSA_EState4":"0.0","VSA_EState5":"-66.61718524","VSA_EState6":"-64.37237808","VSA_EState7":"-93.59206976","VSA_EState8":"-77.07112412","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.176773094"},"row_index":1497,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-8.62e-17","BCUT2D_CHGLO":"-2.702352543","BCUT2D_LOGPHI":"-1.37e-17","BCUT2D_LOGPLOW":"-2.898729271","BCUT2D_MRHI":"3.25e-16","BCUT2D_MRLOW":"-1.135054919","BCUT2D_MWHI":"10.10551646","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.747454001","BertzCT":"6148.600404","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"129.1049651","Chi0n":"117.5275114","Chi0v":"38.52751145","Chi1":"69.16243678","Chi1n":"59.11083622","Chi1v":"19.87476824","Chi2n":"13.73267148","Chi2v":"13.73267148","Chi3n":"8.360943","Chi3v":"8.360943","Chi4n":"5.054989018","Chi4v":"5.054989018","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"399.8245768","EState_VSA10":"39.2689187","EState_VSA11":"60.71249485","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"74.02096203","ExactMolWt":"1141.583517","FpDensityMorgan1":"0.777777778","FpDensityMorgan2":"1.37037037","FpDensityMorgan3":"1.975308642","FractionCSP3":"0.614035088","H2O_3DPSA":"179.0","HELM":"PEPTIDE7167{[ac-].P.[Me_dL].T.[dPhe(3,4-diF)].L.[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7167,PEPTIDE7167,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7167{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7167,PEPTIDE7167,4:R3-10:R2$$$","HallKierAlpha":"-7.14","HeavyAtomCount":"81","HeavyAtomMolWt":"1062.671","ID":"7167","Ipc":"1.02e+58","Kappa1":"15.93540904","Kappa2":"28.51845336","Kappa3":"16.96228731","LabuteASA":"581.3559051","MDCK":"","MaxAbsEStateIndex":"17.37900269","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.37900269","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.012224925","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.944102289","MinPartialCharge":"-0.458375098","MolLogP":"3.2116","MolMR":"287.6305","MolWt":"1142.303","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"24","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"446","Original_Name_in_Source_Literature":"L5_80","PAMPA":"-5.55","PC1":"-4.807539206","PC2":"-4.194411219","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"30.32809376","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"22.35619737","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"111.2927094","PEOE_VSA8":"126.0471113","PEOE_VSA9":"21.9321369","PSA":"","Permeability":"-5.55","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"60.84","R_RRCK":"","RingCount":"5","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"178.7392385","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"179.2644034","SMR_VSA6":"26.94537317","SMR_VSA7":"70.65029859","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(3,4-diF)', 'L', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.2941999999999996, 0.8193999999999995, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"17.56166019","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"40.95075642","SlogP_VSA5":"218.8405395","SlogP_VSA6":"36.25451225","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7167","TPSA":"253.04","T_PAMPA":"","VSA_EState1":"772.7358932","VSA_EState10":"0.0","VSA_EState2":"155.0270575","VSA_EState3":"-15.59264459","VSA_EState4":"-6.770877316","VSA_EState5":"-80.26986808","VSA_EState6":"-83.32519925","VSA_EState7":"-65.39354908","VSA_EState8":"-77.49414566","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"4","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.135730827"},"row_index":1498,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.47e-16","BCUT2D_CHGLO":"-2.70155736","BCUT2D_LOGPHI":"-1.11e-16","BCUT2D_LOGPLOW":"-2.897629331","BCUT2D_MRHI":"1.19e-16","BCUT2D_MRLOW":"-1.134986334","BCUT2D_MWHI":"4.1e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.407231106","BertzCT":"6544.866343","CHCl3_3DPSA":"177.0","Caco2":"","Chi0":"131.5690667","Chi0n":"122.0156536","Chi0v":"39.01565355","Chi1":"71.33786326","Chi1n":"61.60490727","Chi1v":"20.36883929","Chi2n":"13.72674253","Chi2v":"13.72674253","Chi3n":"8.474049956","Chi3v":"8.474049956","Chi4n":"5.134560372","Chi4v":"5.134560372","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"423.2760962","EState_VSA10":"48.86422859","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"69.90868636","ExactMolWt":"1117.621204","FpDensityMorgan1":"0.765432099","FpDensityMorgan2":"1.37037037","FpDensityMorgan3":"1.987654321","FractionCSP3":"0.540983607","H2O_3DPSA":"176.0","HELM":"PEPTIDE7168{[ac-].P.[Me_dL].T.[dF].[Hph].[dF].[Me_dA].L.P}$PEPTIDE7168,PEPTIDE7168,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7168{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7168,PEPTIDE7168,4:R3-10:R2$$$","HallKierAlpha":"-7.64","HeavyAtomCount":"81","HeavyAtomMolWt":"1034.723","ID":"7168","Ipc":"1.0799999999999999e+60","Kappa1":"14.75246757","Kappa2":"29.1866856","Kappa3":"16.95353984","LabuteASA":"592.6408555","MDCK":"","MaxAbsEStateIndex":"17.58568862","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.58568862","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.881314642","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.838463679","MinPartialCharge":"-0.458375098","MolLogP":"3.2419","MolMR":"303.1065","MolWt":"1118.387","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"438","Original_Name_in_Source_Literature":"L5_81","PAMPA":"-5.58","PC1":"-2.227862465","PC2":"-1.288452526","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"118.0438491","PEOE_VSA7":"93.16545329","PEOE_VSA8":"119.1933186","PEOE_VSA9":"34.2689639","PSA":"","Permeability":"-5.58","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"61.12","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"166.6606126","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"171.9335441","SMR_VSA6":"26.94537317","SMR_VSA7":"107.3266351","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'Hph', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 1.4060999999999997, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"71.8010095","SlogP_VSA4":"11.78791537","SlogP_VSA5":"216.183241","SlogP_VSA6":"90.63628061","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7168","TPSA":"253.04","T_PAMPA":"34.39","VSA_EState1":"754.3712229","VSA_EState10":"0.0","VSA_EState2":"157.1188801","VSA_EState3":"-14.73440262","VSA_EState4":"-8.80275619","VSA_EState5":"-59.42818818","VSA_EState6":"-98.87804771","VSA_EState7":"-70.06783093","VSA_EState8":"-65.1622107","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.138250813"},"row_index":1499,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.21e-16","BCUT2D_CHGLO":"-2.823282779","BCUT2D_LOGPHI":"-1.78e-16","BCUT2D_LOGPLOW":"-2.897885244","BCUT2D_MRHI":"-5.34e-17","BCUT2D_MRLOW":"-1.173910026","BCUT2D_MWHI":"1.03e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.745029665","BertzCT":"6082.819145","CHCl3_3DPSA":"188.0","Caco2":"","Chi0":"132.1408635","Chi0n":"122.893618","Chi0v":"36.89361803","Chi1":"69.9870103","Chi1n":"61.79388951","Chi1v":"19.05782153","Chi2n":"12.91572477","Chi2v":"12.91572477","Chi3n":"7.943541074","Chi3v":"7.943541074","Chi4n":"4.806805931","Chi4v":"4.806805931","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"396.1102826","EState_VSA10":"40.63967726","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"82.24551337","ExactMolWt":"1079.643083","FpDensityMorgan1":"0.87012987","FpDensityMorgan2":"1.571428571","FpDensityMorgan3":"2.246753247","FractionCSP3":"0.714285714","H2O_3DPSA":"198.0","HELM":"PEPTIDE7169{[ac-].P.[Me_dL].T.[dNva].[Phe(4-F)].[dCha].[Me_dA].L.P}$PEPTIDE7169,PEPTIDE7169,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7169{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Phe(4-F)/\">[Phe(4-F)]</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7169,PEPTIDE7169,4:R3-10:R2$$$","HallKierAlpha":"-6.15","HeavyAtomCount":"77","HeavyAtomMolWt":"993.666","ID":"7169","Ipc":"5.9900000000000005e+59","Kappa1":"13.36074099","Kappa2":"28.46649525","Kappa3":"16.67916659","LabuteASA":"574.4558776","MDCK":"","MaxAbsEStateIndex":"17.31253506","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.31253506","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.008676104","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.935153352","MinPartialCharge":"-0.458375098","MolLogP":"3.276","MolMR":"284.2555","MolWt":"1080.354","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"L5_82","PAMPA":"-6.03","PC1":"-3.631521568","PC2":"-4.347248615","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"84.58184741","PEOE_VSA7":"100.0173454","PEOE_VSA8":"132.0110135","PEOE_VSA9":"19.19061979","PSA":"","Permeability":"-6.03","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"32.28","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](Cc2ccc(F)cc2)NC1=O","SMR_VSA1":"175.1633033","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"210.6500607","SMR_VSA6":"26.94537317","SMR_VSA7":"35.55034716","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'Phe(4-F)', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 1.1550999999999998, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"23.4990939","SlogP_VSA5":"260.6309801","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7169","TPSA":"253.04","T_PAMPA":"13.76","VSA_EState1":"790.2667945","VSA_EState10":"0.0","VSA_EState2":"155.6085633","VSA_EState3":"-15.70551992","VSA_EState4":"-3.231880681","VSA_EState5":"-70.62150521","VSA_EState6":"-76.86125466","VSA_EState7":"-101.4766644","VSA_EState8":"-71.81186629","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.169198003"},"row_index":1500,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.75e-16","BCUT2D_CHGLO":"-2.704357639","BCUT2D_LOGPHI":"-1.8e-16","BCUT2D_LOGPLOW":"-2.897433485","BCUT2D_MRHI":"7.79e-18","BCUT2D_MRLOW":"-1.135073869","BCUT2D_MWHI":"1.57e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.78056561","BertzCT":"6247.519931","CHCl3_3DPSA":"200.0","Caco2":"","Chi0":"130.9502646","Chi0n":"122.0156536","Chi0v":"37.01565355","Chi1":"69.8083775","Chi1n":"61.35490727","Chi1v":"19.11883929","Chi2n":"13.10174253","Chi2v":"13.10174253","Chi3n":"8.161549956","Chi3v":"8.161549956","Chi4n":"5.040810372","Chi4v":"5.040810372","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"401.0319261","EState_VSA10":"47.49347004","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"74.02096203","ExactMolWt":"1071.636855","FpDensityMorgan1":"0.844155844","FpDensityMorgan2":"1.519480519","FpDensityMorgan3":"2.207792208","FractionCSP3":"0.649122807","H2O_3DPSA":"181.0","HELM":"PEPTIDE7170{[ac-].P.[Me_dL].T.[d1-Nal].[Nva].[dL].[Me_dA].L.P}$PEPTIDE7170,PEPTIDE7170,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7170{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7170,PEPTIDE7170,4:R3-10:R2$$$","HallKierAlpha":"-6.6","HeavyAtomCount":"77","HeavyAtomMolWt":"986.679","ID":"7170","Ipc":"1.1900000000000001e+59","Kappa1":"13.34488901","Kappa2":"27.63205022","Kappa3":"15.76813918","LabuteASA":"573.4780411","MDCK":"","MaxAbsEStateIndex":"17.63439725","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.63439725","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.889556351","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.901711249","MinPartialCharge":"-0.458375098","MolLogP":"3.3658","MolMR":"290.0665","MolWt":"1072.359","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"424","Original_Name_in_Source_Literature":"L5_83","PAMPA":"-5.32","PC1":"-2.510046996","PC2":"-2.677532423","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"96.63310068","PEOE_VSA7":"98.70495642","PEOE_VSA8":"126.5279792","PEOE_VSA9":"23.30289545","PSA":"","Permeability":"-5.32","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"77.74","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@@H]1NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"169.4021297","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"192.4892204","SMR_VSA6":"26.94537317","SMR_VSA7":"47.86038245","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'd1-Nal', 'Nva', 'dL', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 2.1692, 0.5733999999999999, 0.8193999999999995, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"241.0993813","SlogP_VSA6":"42.29693095","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7170","TPSA":"253.04","T_PAMPA":"53.42","VSA_EState1":"764.7778364","VSA_EState10":"0.0","VSA_EState2":"156.0253657","VSA_EState3":"-19.87539738","VSA_EState4":"-3.109741019","VSA_EState5":"-66.7516923","VSA_EState6":"-80.65689743","VSA_EState7":"-71.49277425","VSA_EState8":"-82.83336643","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.171656045"},"row_index":1501,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.29e-16","BCUT2D_CHGLO":"-2.704239029","BCUT2D_LOGPHI":"-1.41e-16","BCUT2D_LOGPLOW":"-2.897364299","BCUT2D_MRHI":"2.72e-17","BCUT2D_MRLOW":"-1.135057284","BCUT2D_MWHI":"1.32e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.744647865","BertzCT":"6247.519931","CHCl3_3DPSA":"176.0","Caco2":"","Chi0":"130.9502646","Chi0n":"122.0156536","Chi0v":"37.01565355","Chi1":"69.8083775","Chi1n":"61.35490727","Chi1v":"19.11883929","Chi2n":"13.10174253","Chi2v":"13.10174253","Chi3n":"8.161549956","Chi3v":"8.161549956","Chi4n":"5.040810372","Chi4v":"5.040810372","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"401.0319261","EState_VSA10":"46.12271148","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"75.39172059","ExactMolWt":"1071.636855","FpDensityMorgan1":"0.844155844","FpDensityMorgan2":"1.532467532","FpDensityMorgan3":"2.233766234","FractionCSP3":"0.649122807","H2O_3DPSA":"175.0","HELM":"PEPTIDE7171{[ac-].P.[Me_dL].T.[dNva].L.[d1-Nal].[Me_dA].L.P}$PEPTIDE7171,PEPTIDE7171,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7171{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7171,PEPTIDE7171,4:R3-10:R2$$$","HallKierAlpha":"-6.6","HeavyAtomCount":"77","HeavyAtomMolWt":"986.679","ID":"7171","Ipc":"1.62e+59","Kappa1":"13.34488901","Kappa2":"27.63205022","Kappa3":"15.76813918","LabuteASA":"573.4780411","MDCK":"","MaxAbsEStateIndex":"17.30110836","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.30110836","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.810257156","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.917426966","MinPartialCharge":"-0.458375098","MolLogP":"3.3658","MolMR":"290.0665","MolWt":"1072.359","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"424","Original_Name_in_Source_Literature":"L5_84","PAMPA":"-5.14","PC1":"-2.37060125","PC2":"-2.69074404","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"96.63310068","PEOE_VSA7":"98.70495642","PEOE_VSA8":"126.5279792","PEOE_VSA9":"23.30289545","PSA":"","Permeability":"-5.14","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"102.78","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"169.4021297","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"192.4892204","SMR_VSA6":"26.94537317","SMR_VSA7":"47.86038245","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'L', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 0.8193999999999995, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"241.0993813","SlogP_VSA6":"42.29693095","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7171","TPSA":"253.04","T_PAMPA":"68.88","VSA_EState1":"764.316745","VSA_EState10":"0.0","VSA_EState2":"155.8807239","VSA_EState3":"-19.75892432","VSA_EState4":"-2.967770785","VSA_EState5":"-66.82692245","VSA_EState6":"-79.96621492","VSA_EState7":"-71.62463317","VSA_EState8":"-82.96967","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.171656045"},"row_index":1502,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.16e-16","BCUT2D_CHGLO":"-2.701554278","BCUT2D_LOGPHI":"-4.63e-17","BCUT2D_LOGPLOW":"-2.897631983","BCUT2D_MRHI":"2.03e-16","BCUT2D_MRLOW":"-1.134986326","BCUT2D_MWHI":"5.33e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.407231106","BertzCT":"6552.675351","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"131.5690667","Chi0n":"121.393618","Chi0v":"39.39361803","Chi1":"71.33786326","Chi1n":"61.29388951","Chi1v":"20.55782153","Chi2n":"13.91572477","Chi2v":"13.91572477","Chi3n":"8.568541074","Chi3v":"8.568541074","Chi4n":"5.181805931","Chi4v":"5.181805931","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"423.0508984","EState_VSA10":"48.86422859","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"68.53792781","ExactMolWt":"1135.611783","FpDensityMorgan1":"0.792682927","FpDensityMorgan2":"1.426829268","FpDensityMorgan3":"2.085365854","FractionCSP3":"0.540983607","H2O_3DPSA":"163.0","HELM":"PEPTIDE7172{[ac-].P.[Me_dL].T.[dPhe(4-F)].[Hph].[dF].[Me_dA].L.P}$PEPTIDE7172,PEPTIDE7172,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7172{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7172,PEPTIDE7172,4:R3-10:R2$$$","HallKierAlpha":"-7.71","HeavyAtomCount":"82","HeavyAtomMolWt":"1053.721","ID":"7172","Ipc":"1.17e+60","Kappa1":"15.33927798","Kappa2":"29.32140021","Kappa3":"16.9351454","LabuteASA":"595.4014204","MDCK":"","MaxAbsEStateIndex":"17.55568862","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.55568862","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.893033392","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.868463679","MinPartialCharge":"-0.458375098","MolLogP":"3.381","MolMR":"303.0645","MolWt":"1136.377","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"444","Original_Name_in_Source_Literature":"L5_85","PAMPA":"-6.0","PC1":"-2.777102799","PC2":"-1.892467139","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"99.91659296","PEOE_VSA7":"105.2502907","PEOE_VSA8":"119.1933186","PEOE_VSA9":"32.89820535","PSA":"","Permeability":"-6.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.63","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.6802691","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"171.9335441","SMR_VSA6":"26.94537317","SMR_VSA7":"107.1014372","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(4-F)', 'Hph', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.1550999999999998, 1.4060999999999997, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"71.8010095","SlogP_VSA4":"17.60513621","SlogP_VSA5":"214.8124824","SlogP_VSA6":"84.59386191","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7172","TPSA":"253.04","T_PAMPA":"14.79","VSA_EState1":"760.598604","VSA_EState10":"0.0","VSA_EState2":"156.8925965","VSA_EState3":"-14.87320063","VSA_EState4":"-8.953841003","VSA_EState5":"-62.47552144","VSA_EState6":"-98.17962039","VSA_EState7":"-70.30614785","VSA_EState8":"-65.2862025","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.138053427"},"row_index":1503,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.08e-16","BCUT2D_CHGLO":"-2.701556943","BCUT2D_LOGPHI":"-5.73e-17","BCUT2D_LOGPLOW":"-2.897630125","BCUT2D_MRHI":"1.76e-16","BCUT2D_MRLOW":"-1.134986326","BCUT2D_MWHI":"5.5e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.407231106","BertzCT":"6552.675351","CHCl3_3DPSA":"195.0","Caco2":"","Chi0":"131.5690667","Chi0n":"121.393618","Chi0v":"39.39361803","Chi1":"71.33786326","Chi1n":"61.29388951","Chi1v":"20.55782153","Chi2n":"13.91572477","Chi2v":"13.91572477","Chi3n":"8.568541074","Chi3v":"8.568541074","Chi4n":"5.181805931","Chi4v":"5.181805931","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"423.0508984","EState_VSA10":"48.86422859","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"68.53792781","ExactMolWt":"1135.611783","FpDensityMorgan1":"0.792682927","FpDensityMorgan2":"1.426829268","FpDensityMorgan3":"2.085365854","FractionCSP3":"0.540983607","H2O_3DPSA":"192.0","HELM":"PEPTIDE7173{[ac-].P.[Me_dL].T.[dF].[Hph].[dPhe(4-F)].[Me_dA].L.P}$PEPTIDE7173,PEPTIDE7173,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7173{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dPhe(4-F)/\">[dPhe(4-F)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7173,PEPTIDE7173,4:R3-10:R2$$$","HallKierAlpha":"-7.71","HeavyAtomCount":"82","HeavyAtomMolWt":"1053.721","ID":"7173","Ipc":"1.22e+60","Kappa1":"15.33927798","Kappa2":"29.32140021","Kappa3":"16.9351454","LabuteASA":"595.4014204","MDCK":"","MaxAbsEStateIndex":"17.57396987","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.57396987","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.893033392","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.850182429","MinPartialCharge":"-0.458375098","MolLogP":"3.381","MolMR":"303.0645","MolWt":"1136.377","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"444","Original_Name_in_Source_Literature":"L5_86","PAMPA":"-5.77","PC1":"-2.774971095","PC2":"-1.889234239","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"99.91659296","PEOE_VSA7":"105.2502907","PEOE_VSA8":"119.1933186","PEOE_VSA9":"32.89820535","PSA":"","Permeability":"-5.77","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"59.33","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"169.6802691","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"171.9335441","SMR_VSA6":"26.94537317","SMR_VSA7":"107.1014372","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'Hph', 'dPhe(4-F)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 1.4060999999999997, 1.1550999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"71.8010095","SlogP_VSA4":"17.60513621","SlogP_VSA5":"214.8124824","SlogP_VSA6":"84.59386191","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7173","TPSA":"253.04","T_PAMPA":"23.83","VSA_EState1":"760.5195508","VSA_EState10":"0.0","VSA_EState2":"156.8960968","VSA_EState3":"-14.85259108","VSA_EState4":"-8.953841003","VSA_EState5":"-62.35476239","VSA_EState6":"-98.27023458","VSA_EState7":"-70.27692451","VSA_EState8":"-65.29062734","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.138053427"},"row_index":1504,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.52e-16","BCUT2D_CHGLO":"-2.823569965","BCUT2D_LOGPHI":"-2.31e-16","BCUT2D_LOGPLOW":"-2.899852708","BCUT2D_MRHI":"-1e-16","BCUT2D_MRLOW":"-1.173922781","BCUT2D_MWHI":"1.08e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.7885674","BertzCT":"6176.22018","CHCl3_3DPSA":"191.0","Caco2":"","Chi0":"134.6408635","Chi0n":"126.0156536","Chi0v":"37.01565355","Chi1":"71.2370103","Chi1n":"63.35490727","Chi1v":"19.11883929","Chi2n":"12.97674253","Chi2v":"12.97674253","Chi3n":"7.911549956","Chi3v":"7.911549956","Chi4n":"4.818761222","Chi4v":"4.818761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"402.7084054","EState_VSA10":"47.49347004","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"79.50399626","ExactMolWt":"1075.668155","FpDensityMorgan1":"0.805194805","FpDensityMorgan2":"1.467532468","FpDensityMorgan3":"2.12987013","FractionCSP3":"0.719298246","H2O_3DPSA":"183.0","HELM":"PEPTIDE7174{[ac-].P.[Me_dL].T.[dF].L.[dCha].[Me_dA].L.P}$PEPTIDE7174,PEPTIDE7174,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7174{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7174,PEPTIDE7174,4:R3-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"77","HeavyAtomMolWt":"986.679","ID":"7174","Ipc":"1.05e+62","Kappa1":"12.90350443","Kappa2":"28.51596571","Kappa3":"16.95673672","LabuteASA":"580.8701958","MDCK":"","MaxAbsEStateIndex":"17.54285261","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.54285261","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.011441281","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.946521557","MinPartialCharge":"-0.458375098","MolLogP":"3.3829","MolMR":"288.8445","MolWt":"1076.391","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"L5_87","PAMPA":"-6.03","PC1":"-3.560353503","PC2":"-3.781866958","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"103.1880707","PEOE_VSA7":"93.82646568","PEOE_VSA8":"134.7525306","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-6.03","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"38.54","R_RRCK":"","RingCount":"5","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC2CCCCC2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8851639","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"23.57583074","SMR_VSA5":"211.1290279","SMR_VSA6":"26.94537317","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'L', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 0.8193999999999995, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"23.57583074","SlogP_VSA5":"265.222223","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7174","TPSA":"253.04","T_PAMPA":"13.85","VSA_EState1":"804.2854382","VSA_EState10":"0.0","VSA_EState2":"156.6590536","VSA_EState3":"-15.85221121","VSA_EState4":"-3.225708126","VSA_EState5":"-74.72621079","VSA_EState6":"-78.76722759","VSA_EState7":"-95.78212857","VSA_EState8":"-78.17433889","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.169007905"},"row_index":1505,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.51e-16","BCUT2D_CHGLO":"-2.823288025","BCUT2D_LOGPHI":"-2.01e-16","BCUT2D_LOGPLOW":"-2.900138614","BCUT2D_MRHI":"-6.99e-17","BCUT2D_MRLOW":"-1.173912439","BCUT2D_MWHI":"7.21e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.786573525","BertzCT":"6176.22018","CHCl3_3DPSA":"207.0","Caco2":"","Chi0":"134.6408635","Chi0n":"126.0156536","Chi0v":"37.01565355","Chi1":"71.2370103","Chi1n":"63.35490727","Chi1v":"19.11883929","Chi2n":"12.97674253","Chi2v":"12.97674253","Chi3n":"7.911549956","Chi3v":"7.911549956","Chi4n":"4.818761222","Chi4v":"4.818761222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"402.7084054","EState_VSA10":"47.49347004","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"79.50399626","ExactMolWt":"1075.668155","FpDensityMorgan1":"0.805194805","FpDensityMorgan2":"1.467532468","FpDensityMorgan3":"2.12987013","FractionCSP3":"0.719298246","H2O_3DPSA":"203.0","HELM":"PEPTIDE7175{[ac-].P.[Me_dL].T.[dL].F.[dCha].[Me_dA].L.P}$PEPTIDE7175,PEPTIDE7175,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7175{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7175,PEPTIDE7175,4:R3-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"77","HeavyAtomMolWt":"986.679","ID":"7175","Ipc":"1.0999999999999998e+62","Kappa1":"12.90350443","Kappa2":"28.51596571","Kappa3":"16.95673672","LabuteASA":"580.8701958","MDCK":"","MaxAbsEStateIndex":"17.50056715","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.50056715","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.022043451","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.016652511","MinPartialCharge":"-0.458375098","MolLogP":"3.3829","MolMR":"288.8445","MolWt":"1076.391","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"L5_88","PAMPA":"-5.15","PC1":"-3.576131018","PC2":"-3.797802434","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"103.1880707","PEOE_VSA7":"93.82646568","PEOE_VSA8":"134.7525306","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-5.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"132.68","R_RRCK":"","RingCount":"5","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC2CCCCC2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"174.8851639","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"23.57583074","SMR_VSA5":"211.1290279","SMR_VSA6":"26.94537317","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'F', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.0159999999999998, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"23.57583074","SlogP_VSA5":"265.222223","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7175","TPSA":"253.04","T_PAMPA":"68.12","VSA_EState1":"804.3095964","VSA_EState10":"0.0","VSA_EState2":"156.6131549","VSA_EState3":"-15.86239249","VSA_EState4":"-3.165584385","VSA_EState5":"-74.82142635","VSA_EState6":"-78.5686149","VSA_EState7":"-95.73510907","VSA_EState8":"-78.35295749","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.169007905"},"row_index":1506,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.5e-17","BCUT2D_CHGLO":"-2.701463697","BCUT2D_LOGPHI":"3.34e-17","BCUT2D_LOGPLOW":"-2.898065211","BCUT2D_MRHI":"4.66e-16","BCUT2D_MRLOW":"-1.13498627","BCUT2D_MWHI":"10.31369982","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.391958613","BertzCT":"6448.1097","CHCl3_3DPSA":"190.0","Caco2":"","Chi0":"129.0690667","Chi0n":"117.0275114","Chi0v":"40.02751145","Chi1":"70.08786326","Chi1n":"59.11083622","Chi1v":"20.87476824","Chi2n":"14.35767148","Chi2v":"14.35767148","Chi3n":"8.860943","Chi3v":"8.860943","Chi4n":"5.367489018","Chi4v":"5.367489018","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"416.0023799","EState_VSA10":"42.01043581","EState_VSA11":"60.71249485","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"68.53792781","ExactMolWt":"1175.567867","FpDensityMorgan1":"0.761904762","FpDensityMorgan2":"1.369047619","FpDensityMorgan3":"1.976190476","FractionCSP3":"0.533333333","H2O_3DPSA":"187.0","HELM":"PEPTIDE7176{[ac-].P.[Me_dL].T.[dPhe(3,4-diF)].F.[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7176,PEPTIDE7176,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7176{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7176,PEPTIDE7176,4:R3-10:R2$$$","HallKierAlpha":"-7.92","HeavyAtomCount":"84","HeavyAtomMolWt":"1098.704","ID":"7176","Ipc":"9.39e+58","Kappa1":"17.1618925","Kappa2":"29.05685187","Kappa3":"16.66500742","LabuteASA":"594.508232","MDCK":"","MaxAbsEStateIndex":"17.44421303","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.44421303","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.9904579","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.880165966","MinPartialCharge":"-0.458375098","MolLogP":"3.4082","MolMR":"298.3215","MolWt":"1176.32","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"24","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"456","Original_Name_in_Source_Literature":"L5_89","PAMPA":"-6.13","PC1":"-4.512734602","PC2":"-2.834927681","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"30.32809376","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"22.35619737","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"69.70449942","PEOE_VSA7":"104.5892783","PEOE_VSA8":"122.8247264","PEOE_VSA9":"28.78592968","PSA":"","Permeability":"-6.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.67","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"175.9977214","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"165.5606192","SMR_VSA6":"26.94537317","SMR_VSA7":"106.4258436","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(3,4-diF)', 'F', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.2941999999999996, 1.0159999999999998, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"17.56166019","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"71.8010095","SlogP_VSA4":"35.05679873","SlogP_VSA5":"201.5857647","SlogP_VSA6":"66.46660578","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7176","TPSA":"253.04","T_PAMPA":"11.12","VSA_EState1":"760.428657","VSA_EState10":"0.0","VSA_EState2":"155.785399","VSA_EState3":"-14.96880197","VSA_EState4":"-9.631899348","VSA_EState5":"-72.74155817","VSA_EState6":"-93.99882214","VSA_EState7":"-64.29980523","VSA_EState8":"-65.4065025","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"4","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.115588154"},"row_index":1507,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.64e-16","BCUT2D_CHGLO":"-2.702506728","BCUT2D_LOGPHI":"-1.68e-16","BCUT2D_LOGPLOW":"-2.896325012","BCUT2D_MRHI":"-5.41e-17","BCUT2D_MRLOW":"-1.134986907","BCUT2D_MWHI":"1.47e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.161418654","BertzCT":"5626.922527","CHCl3_3DPSA":"183.0","Caco2":"","Chi0":"124.1408635","Chi0n":"115.5156536","Chi0v":"34.51565355","Chi1":"65.7370103","Chi1n":"57.85490727","Chi1v":"17.61883929","Chi2n":"11.85174253","Chi2v":"11.85174253","Chi3n":"7.286549956","Chi3v":"7.286549956","Chi4n":"4.387859523","Chi4v":"4.387859523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"371.8017153","EState_VSA10":"36.52740159","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"79.50399626","ExactMolWt":"1007.605554","FpDensityMorgan1":"0.875","FpDensityMorgan2":"1.555555556","FpDensityMorgan3":"2.222222222","FractionCSP3":"0.692307692","H2O_3DPSA":"188.0","HELM":"PEPTIDE7177{[ac-].P.[Me_dL].T.[dNva].F.[dNva].[Me_dA].L.P}$PEPTIDE7177,PEPTIDE7177,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7177{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7177,PEPTIDE7177,4:R3-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"72","HeavyAtomMolWt":"926.624","ID":"7177","Ipc":"3.89e+54","Kappa1":"12.36104177","Kappa2":"27.10714809","Kappa3":"15.4645502","LabuteASA":"538.8115524","MDCK":"","MaxAbsEStateIndex":"17.16248352","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.16248352","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.972563787","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.824495028","MinPartialCharge":"-0.458375098","MolLogP":"1.9666","MolMR":"268.0135","MolWt":"1008.272","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"400","Original_Name_in_Source_Literature":"L5_9","PAMPA":"-5.71","PC1":"-1.594483084","PC2":"-3.909823235","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"84.06929604","PEOE_VSA7":"82.03855031","PEOE_VSA8":"123.7864621","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-5.71","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"79.85","R_RRCK":"","RingCount":"4","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CCC)NC(=O)[C@H](Cc2ccccc2)NC1=O","SMR_VSA1":"163.9190955","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"192.0102532","SMR_VSA6":"26.94537317","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'F', 'dNva', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 1.0159999999999998, 0.5733999999999999, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"11.78791537","SlogP_VSA5":"235.1373798","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7177","TPSA":"253.04","T_PAMPA":"26.95","VSA_EState1":"720.1238855","VSA_EState10":"0.0","VSA_EState2":"153.6459459","VSA_EState3":"-14.99896362","VSA_EState4":"-2.98013137","VSA_EState5":"-59.50249804","VSA_EState6":"-75.63863835","VSA_EState7":"-76.45413628","VSA_EState8":"-76.02879703","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.168612366"},"row_index":1508,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.46e-16","BCUT2D_CHGLO":"-2.82276181","BCUT2D_LOGPHI":"-1.68e-16","BCUT2D_LOGPLOW":"-2.900626914","BCUT2D_MRHI":"-3.12e-18","BCUT2D_MRLOW":"-1.173907615","BCUT2D_MWHI":"2.06e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.774702198","BertzCT":"6088.679684","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"132.1408635","Chi0n":"122.2715825","Chi0v":"37.2715825","Chi1":"69.9870103","Chi1n":"61.48287174","Chi1v":"19.24680377","Chi2n":"13.10470701","Chi2v":"13.10470701","Chi3n":"8.073746478","Chi3v":"8.073746478","Chi4n":"4.87767427","Chi4v":"4.87767427","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"395.8850848","EState_VSA10":"43.38119437","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"78.1332377","ExactMolWt":"1097.633661","FpDensityMorgan1":"0.871794872","FpDensityMorgan2":"1.58974359","FpDensityMorgan3":"2.282051282","FractionCSP3":"0.714285714","H2O_3DPSA":"163.0","HELM":"PEPTIDE7178{[ac-].P.[Me_dL].T.[dCha].[Nva].[dPhe(3,4-diF)].[Me_dA].L.P}$PEPTIDE7178,PEPTIDE7178,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7178{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Nva/\">[Nva]</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7178,PEPTIDE7178,4:R3-10:R2$$$","HallKierAlpha":"-6.22","HeavyAtomCount":"78","HeavyAtomMolWt":"1012.664","ID":"7178","Ipc":"1.41e+60","Kappa1":"13.91106955","Kappa2":"28.59736613","Kappa3":"16.42197415","LabuteASA":"577.2164425","MDCK":"","MaxAbsEStateIndex":"17.57839774","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.57839774","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.039065973","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.098655007","MinPartialCharge":"-0.458375098","MolLogP":"3.4151","MolMR":"284.2135","MolWt":"1098.344","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_90","PAMPA":"-5.74","PC1":"-4.517795789","PC2":"-4.73920826","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"78.5394287","PEOE_VSA7":"100.0173454","PEOE_VSA8":"132.0110135","PEOE_VSA9":"17.81986123","PSA":"","Permeability":"-5.74","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"49.35","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@@H]1NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2ccc(F)c(F)c2)NC1=O","SMR_VSA1":"178.1829598","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"210.6500607","SMR_VSA6":"26.94537317","SMR_VSA7":"35.3251493","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'Nva', 'dPhe(3,4-diF)', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 0.5733999999999999, 1.2941999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"29.31631474","SlogP_VSA5":"259.2602215","SlogP_VSA6":"18.12725612","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7178","TPSA":"253.04","T_PAMPA":"25.45","VSA_EState1":"797.1829263","VSA_EState10":"0.0","VSA_EState2":"155.6196854","VSA_EState3":"-15.99293941","VSA_EState4":"-3.316960415","VSA_EState5":"-74.86129928","VSA_EState6":"-74.88296548","VSA_EState7":"-102.725719","VSA_EState8":"-71.85606147","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.168933142"},"row_index":1509,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-8.52e-17","BCUT2D_CHGLO":"-2.701524386","BCUT2D_LOGPHI":"-1.42e-17","BCUT2D_LOGPLOW":"-2.89669604","BCUT2D_MRHI":"2.36e-16","BCUT2D_MRLOW":"-1.13498636","BCUT2D_MWHI":"10.09576447","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.364960249","BertzCT":"6441.634925","CHCl3_3DPSA":"194.0","Caco2":"","Chi0":"128.4143662","Chi0n":"117.7715825","Chi0v":"38.7715825","Chi1":"69.48380398","Chi1n":"59.48287174","Chi1v":"20.24680377","Chi2n":"13.97970701","Chi2v":"13.97970701","Chi3n":"8.823746478","Chi3v":"8.823746478","Chi4n":"5.41222342","Chi4v":"5.41222342","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"410.3864085","EState_VSA10":"42.01043581","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"71.27944492","ExactMolWt":"1127.586711","FpDensityMorgan1":"0.851851852","FpDensityMorgan2":"1.580246914","FpDensityMorgan3":"2.308641975","FractionCSP3":"0.559322034","H2O_3DPSA":"192.0","HELM":"PEPTIDE7179{[ac-].P.[Me_dL].T.[dPhe(3,4-diF)].[Abu].[d1-Nal].[Me_dA].L.P}$PEPTIDE7179,PEPTIDE7179,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7179{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7179,PEPTIDE7179,4:R3-10:R2$$$","HallKierAlpha":"-7.52","HeavyAtomCount":"81","HeavyAtomMolWt":"1048.697","ID":"7179","Ipc":"6.42e+57","Kappa1":"15.56519998","Kappa2":"27.76986202","Kappa3":"15.4854635","LabuteASA":"582.9766146","MDCK":"","MaxAbsEStateIndex":"17.33767418","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.33767418","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.765878053","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.838696951","MinPartialCharge":"-0.458375098","MolLogP":"3.4505","MolMR":"296.0565","MolWt":"1128.329","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"440","Original_Name_in_Source_Literature":"L5_91","PAMPA":"-5.81","PC1":"-2.926765883","PC2":"-2.024387396","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"82.59881025","PEOE_VSA7":"104.0863627","PEOE_VSA8":"120.5640771","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-5.81","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"56.55","R_RRCK":"","RingCount":"6","SMILES":"CC[C@@H]1NC(=O)[C@@H](Cc2ccc(F)c(F)c2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2cccc3ccccc23)NC1=O","SMR_VSA1":"169.9584084","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"172.4125113","SMR_VSA6":"26.94537317","SMR_VSA7":"83.18553174","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(3,4-diF)', 'Abu', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.2941999999999996, 0.1833, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"23.42235705","SlogP_VSA5":"211.9886474","SlogP_VSA6":"60.42418708","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7179","TPSA":"253.04","T_PAMPA":"21.89","VSA_EState1":"745.3050969","VSA_EState10":"0.0","VSA_EState2":"155.476178","VSA_EState3":"-19.01454932","VSA_EState4":"-6.231738532","VSA_EState5":"-65.95764086","VSA_EState6":"-87.46974105","VSA_EState7":"-64.0572093","VSA_EState8":"-70.96706245","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.155125565"},"row_index":1510,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.7e-16","BCUT2D_CHGLO":"-2.824412234","BCUT2D_LOGPHI":"-2.29e-16","BCUT2D_LOGPLOW":"-2.901033293","BCUT2D_MRHI":"-1.37e-16","BCUT2D_MRLOW":"-1.173984988","BCUT2D_MWHI":"2.51e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.778651625","BertzCT":"6006.803723","CHCl3_3DPSA":"195.0","Caco2":"","Chi0":"135.1767619","Chi0n":"127.0156536","Chi0v":"36.01565355","Chi1":"70.81158381","Chi1n":"63.85490727","Chi1v":"18.61883929","Chi2n":"12.60174253","Chi2v":"12.60174253","Chi3n":"7.786549956","Chi3v":"7.786549956","Chi4n":"4.700359523","Chi4v":"4.700359523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"391.9455928","EState_VSA10":"44.75195292","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"84.98703048","ExactMolWt":"1053.683805","FpDensityMorgan1":"0.773333333","FpDensityMorgan2":"1.413333333","FpDensityMorgan3":"2.04","FractionCSP3":"0.818181818","H2O_3DPSA":"194.0","HELM":"PEPTIDE7180{[ac-].P.[Me_dL].T.[dCha].[Abu].[dCha].[Me_dA].L.P}$PEPTIDE7180,PEPTIDE7180,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7180{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Abu/\">[Abu]</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7180,PEPTIDE7180,4:R3-10:R2$$$","HallKierAlpha":"-5.3","HeavyAtomCount":"75","HeavyAtomMolWt":"962.657","ID":"7180","Ipc":"4.4e+61","Kappa1":"12.1271585","Kappa2":"28.18279748","Kappa3":"16.35578435","LabuteASA":"573.0769799","MDCK":"","MaxAbsEStateIndex":"17.58812384","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.58812384","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.045579703","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.112636105","MinPartialCharge":"-0.458375098","MolLogP":"3.4745","MolMR":"280.7265","MolWt":"1054.385","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"2","NumAliphaticHeterocycles":"3","NumAliphaticRings":"5","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"2","NumSaturatedHeterocycles":"3","NumSaturatedRings":"5","NumValenceElectrons":"422","Original_Name_in_Source_Literature":"L5_92","PAMPA":"-6.01","PC1":"-3.952179649","PC2":"-4.88833282","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"97.9887096","PEOE_VSA7":"94.63593909","PEOE_VSA8":"137.9749156","PEOE_VSA9":"13.70758556","PSA":"","Permeability":"-6.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"72.12","R_RRCK":"","RingCount":"5","SMILES":"CC[C@@H]1NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NC1=O","SMR_VSA1":"177.626681","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"23.57583074","SMR_VSA5":"236.1417603","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'Abu', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 0.1833, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"52.68223479","SlogP_VSA4":"23.57583074","SlogP_VSA5":"293.7859459","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7180","TPSA":"253.04","T_PAMPA":"14.57","VSA_EState1":"821.591947","VSA_EState10":"0.0","VSA_EState2":"156.0045633","VSA_EState3":"-16.27383235","VSA_EState4":"0.0","VSA_EState5":"-75.80350923","VSA_EState6":"-66.68976198","VSA_EState7":"-126.6885798","VSA_EState8":"-72.72416031","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.167120481"},"row_index":1511,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-9.58e-17","BCUT2D_CHGLO":"-2.701547938","BCUT2D_LOGPHI":"-1.01e-17","BCUT2D_LOGPLOW":"-2.897639154","BCUT2D_MRHI":"4.47e-16","BCUT2D_MRLOW":"-1.134986318","BCUT2D_MWHI":"10.10889024","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.407231106","BertzCT":"6558.466765","CHCl3_3DPSA":"193.0","Caco2":"","Chi0":"131.5690667","Chi0n":"120.7715825","Chi0v":"39.7715825","Chi1":"71.33786326","Chi1n":"60.98287174","Chi1v":"20.74680377","Chi2n":"14.10470701","Chi2v":"14.10470701","Chi3n":"8.698746478","Chi3v":"8.698746478","Chi4n":"5.25267427","Chi4v":"5.25267427","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"422.8257005","EState_VSA10":"47.49347004","EState_VSA11":"51.93166475","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"68.53792781","ExactMolWt":"1153.602361","FpDensityMorgan1":"0.795180723","FpDensityMorgan2":"1.457831325","FpDensityMorgan3":"2.13253012","FractionCSP3":"0.540983607","H2O_3DPSA":"167.0","HELM":"PEPTIDE7181{[ac-].P.[Me_dL].T.[dPhe(3,4-diF)].[Hph].[dF].[Me_dA].L.P}$PEPTIDE7181,PEPTIDE7181,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7181{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dPhe(3,4-diF)/\">[dPhe(3,4-diF)]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7181,PEPTIDE7181,4:R3-10:R2$$$","HallKierAlpha":"-7.78","HeavyAtomCount":"83","HeavyAtomMolWt":"1072.719","ID":"7181","Ipc":"3.3200000000000003e+59","Kappa1":"15.94180144","Kappa2":"29.45904453","Kappa3":"17.15459238","LabuteASA":"598.1619853","MDCK":"","MaxAbsEStateIndex":"17.51865158","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.51865158","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.906366725","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.905500716","MinPartialCharge":"-0.458375098","MolLogP":"3.5201","MolMR":"303.0225","MolWt":"1154.367","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"450","Original_Name_in_Source_Literature":"L5_93","PAMPA":"-6.23","PC1":"-3.293554019","PC2":"-1.888959008","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"18.69365207","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"13.57536728","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"93.87417425","PEOE_VSA7":"105.2502907","PEOE_VSA8":"119.1933186","PEOE_VSA9":"31.52744679","PSA":"","Permeability":"-6.23","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"54.42","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.6999256","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"171.9335441","SMR_VSA6":"26.94537317","SMR_VSA7":"106.8762394","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dPhe(3,4-diF)', 'Hph', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.2941999999999996, 1.4060999999999997, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"8.780830095","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"71.8010095","SlogP_VSA4":"23.42235705","SlogP_VSA5":"213.4417239","SlogP_VSA6":"78.5514432","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7181","TPSA":"253.04","T_PAMPA":"9.01","VSA_EState1":"767.1018084","VSA_EState10":"0.0","VSA_EState2":"156.6252257","VSA_EState3":"-15.04647414","VSA_EState4":"-9.177480458","VSA_EState5":"-66.52960073","VSA_EState6":"-96.52163396","VSA_EState7":"-70.60756365","VSA_EState8":"-65.42761447","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"2","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.137783242"},"row_index":1512,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.23e-16","BCUT2D_CHGLO":"-2.82328743","BCUT2D_LOGPHI":"-2.22e-16","BCUT2D_LOGPLOW":"-2.90014023","BCUT2D_MRHI":"-8.44e-17","BCUT2D_MRLOW":"-1.173912411","BCUT2D_MWHI":"1.54e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.786573525","BertzCT":"6184.130473","CHCl3_3DPSA":"192.0","Caco2":"","Chi0":"134.6408635","Chi0n":"125.393618","Chi0v":"37.39361803","Chi1":"71.2370103","Chi1n":"63.04388951","Chi1v":"19.30782153","Chi2n":"13.16572477","Chi2v":"13.16572477","Chi3n":"8.006041074","Chi3v":"8.006041074","Chi4n":"4.866006781","Chi4v":"4.866006781","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"402.4832075","EState_VSA10":"47.49347004","EState_VSA11":"47.5412497","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"78.1332377","ExactMolWt":"1093.658733","FpDensityMorgan1":"0.820512821","FpDensityMorgan2":"1.474358974","FpDensityMorgan3":"2.128205128","FractionCSP3":"0.719298246","H2O_3DPSA":"190.0","HELM":"PEPTIDE7182{[ac-].P.[Me_dL].T.[dL].[Phe(4-F)].[dCha].[Me_dA].L.P}$PEPTIDE7182,PEPTIDE7182,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7182{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/Phe(4-F)/\">[Phe(4-F)]</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7182,PEPTIDE7182,4:R3-10:R2$$$","HallKierAlpha":"-6.15","HeavyAtomCount":"78","HeavyAtomMolWt":"1005.677","ID":"7182","Ipc":"7.69e+61","Kappa1":"13.43425508","Kappa2":"28.64656498","Kappa3":"16.92970374","LabuteASA":"583.6307607","MDCK":"","MaxAbsEStateIndex":"17.48281567","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.48281567","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.029543451","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.03440399","MinPartialCharge":"-0.458375098","MolLogP":"3.522","MolMR":"288.8025","MolWt":"1094.381","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"434","Original_Name_in_Source_Literature":"L5_94","PAMPA":"-6.85","PC1":"-4.177617551","PC2":"-4.385014009","PEOE_VSA1":"50.88556864","PEOE_VSA10":"66.05827108","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"9.184952232","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"85.06081463","PEOE_VSA7":"105.9113031","PEOE_VSA8":"134.7525306","PEOE_VSA9":"19.19061979","PSA":"","Permeability":"-6.85","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"23.88","R_RRCK":"","RingCount":"5","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](CC2CCCCC2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"177.9048204","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"23.57583074","SMR_VSA5":"211.1290279","SMR_VSA6":"26.94537317","SMR_VSA7":"35.55034716","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'Phe(4-F)', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1550999999999998, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"4.390415048","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"29.39305158","SlogP_VSA5":"263.8514644","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7182","TPSA":"253.04","T_PAMPA":"0.0","VSA_EState1":"810.4527979","VSA_EState10":"0.0","VSA_EState2":"156.4003593","VSA_EState3":"-15.99973737","VSA_EState4":"-3.285584385","VSA_EState5":"-77.93514464","VSA_EState6":"-77.70194385","VSA_EState7":"-96.01541731","VSA_EState8":"-78.49866296","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"1","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.168672294"},"row_index":1513,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.33e-16","BCUT2D_CHGLO":"-2.823394704","BCUT2D_LOGPHI":"-1.96e-16","BCUT2D_LOGPLOW":"-2.897442448","BCUT2D_MRHI":"-1.22e-16","BCUT2D_MRLOW":"-1.173910554","BCUT2D_MWHI":"1.11e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.764423155","BertzCT":"6193.729955","CHCl3_3DPSA":"208.0","Caco2":"","Chi0":"134.6408635","Chi0n":"126.0156536","Chi0v":"37.01565355","Chi1":"71.2370103","Chi1n":"63.35490727","Chi1v":"19.11883929","Chi2n":"12.85174253","Chi2v":"12.85174253","Chi3n":"7.911549956","Chi3v":"7.911549956","Chi4n":"4.762859523","Chi4v":"4.762859523","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"402.7084054","EState_VSA10":"46.12271148","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"80.87475481","ExactMolWt":"1075.668155","FpDensityMorgan1":"0.844155844","FpDensityMorgan2":"1.545454545","FpDensityMorgan3":"2.220779221","FractionCSP3":"0.719298246","H2O_3DPSA":"203.0","HELM":"PEPTIDE7183{[ac-].P.[Me_dL].T.[dNva].[Hph].[dCha].[Me_dA].L.P}$PEPTIDE7183,PEPTIDE7183,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7183{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Hph/\">[Hph]</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7183,PEPTIDE7183,4:R3-10:R2$$$","HallKierAlpha":"-6.08","HeavyAtomCount":"77","HeavyAtomMolWt":"986.679","ID":"7183","Ipc":"3.0699999999999997e+61","Kappa1":"12.90350443","Kappa2":"29.05186765","Kappa3":"16.95673672","LabuteASA":"580.8701958","MDCK":"","MaxAbsEStateIndex":"17.37967301","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.37967301","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.972219608","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.967788706","MinPartialCharge":"-0.458375098","MolLogP":"3.527","MolMR":"288.9145","MolWt":"1076.391","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"428","Original_Name_in_Source_Literature":"L5_95","PAMPA":"-5.83","PC1":"-3.352652704","PC2":"-3.720200023","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"102.7091035","PEOE_VSA7":"100.6783578","PEOE_VSA8":"128.3796057","PEOE_VSA9":"20.56137834","PSA":"","Permeability":"-5.83","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"55.34","R_RRCK":"","RingCount":"5","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](CCc2ccccc2)NC1=O","SMR_VSA1":"174.8851639","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"217.0229856","SMR_VSA6":"26.94537317","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'Hph', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 1.4060999999999997, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"59.0551597","SlogP_VSA4":"17.68187306","SlogP_VSA5":"271.1161807","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7183","TPSA":"253.04","T_PAMPA":"20.96","VSA_EState1":"803.3103194","VSA_EState10":"0.0","VSA_EState2":"156.1718835","VSA_EState3":"-15.90952378","VSA_EState4":"-2.909119956","VSA_EState5":"-68.19806124","VSA_EState6":"-77.67130773","VSA_EState7":"-108.3442933","VSA_EState8":"-72.03323027","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.159009222"},"row_index":1514,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.4e-16","BCUT2D_CHGLO":"-2.702341303","BCUT2D_LOGPHI":"-6.46e-17","BCUT2D_LOGPLOW":"-2.896692446","BCUT2D_MRHI":"1.28e-16","BCUT2D_MRLOW":"-1.134986625","BCUT2D_MWHI":"3.13e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.409998254","BertzCT":"6686.130912","CHCl3_3DPSA":"191.0","Caco2":"","Chi0":"134.121473","Chi0n":"124.4239018","Chi0v":"39.42390185","Chi1":"72.41825539","Chi1n":"62.76315556","Chi1v":"20.52708758","Chi2n":"14.03292875","Chi2v":"14.03292875","Chi3n":"8.865674101","Chi3v":"8.865674101","Chi4n":"5.455372445","Chi4v":"5.455372445","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"423.9547748","EState_VSA10":"46.12271148","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"75.39172059","ExactMolWt":"1135.631769","FpDensityMorgan1":"0.853658537","FpDensityMorgan2":"1.585365854","FpDensityMorgan3":"2.304878049","FractionCSP3":"0.573770492","H2O_3DPSA":"187.0","HELM":"PEPTIDE7184{[ac-].P.[Me_dL].T.[dNva].[Tyr(Me)].[d1-Nal].[Me_dA].L.P}$PEPTIDE7184,PEPTIDE7184,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7184{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dNva/\">[dNva]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7184,PEPTIDE7184,4:R3-10:R2$$$","HallKierAlpha":"-7.58","HeavyAtomCount":"82","HeavyAtomMolWt":"1050.722","ID":"7184","Ipc":"7.26e+61","Kappa1":"14.83915388","Kappa2":"28.90475424","Kappa3":"15.90062875","LabuteASA":"600.9187963","MDCK":"","MaxAbsEStateIndex":"17.43119784","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.43119784","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.796544097","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.894614904","MinPartialCharge":"-0.496768219","MolLogP":"3.571","MolMR":"307.3095","MolWt":"1136.402","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"446","Original_Name_in_Source_Literature":"L5_96","PAMPA":"-5.84","PC1":"-2.824137566","PC2":"-1.911724047","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"95.01415386","PEOE_VSA7":"104.0863627","PEOE_VSA8":"123.3055942","PEOE_VSA9":"39.93615781","PSA":"","Permeability":"-5.84","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"65.15","R_RRCK":"","RingCount":"6","SMILES":"CCC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O","SMR_VSA1":"174.1389926","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"11.78791537","SMR_VSA5":"178.7854362","SMR_VSA6":"33.98332563","SMR_VSA7":"77.59350877","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dNva', 'Tyr(Me)', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.5733999999999999, 1.0245999999999995, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"11.78791537","SlogP_VSA5":"226.5861236","SlogP_VSA6":"66.46660578","SlogP_VSA7":"7.059210392","SlogP_VSA8":"10.77244843","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7184","TPSA":"262.27","T_PAMPA":"20.43","VSA_EState1":"773.6179828","VSA_EState10":"0.0","VSA_EState2":"157.1571624","VSA_EState3":"-19.26845062","VSA_EState4":"-6.046053409","VSA_EState5":"-62.11934407","VSA_EState6":"-89.8922532","VSA_EState7":"-70.91108","VSA_EState8":"-71.18244567","VSA_EState9":"-4.272184971","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.136953065"},"row_index":1515,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.99e-16","BCUT2D_CHGLO":"-2.823276273","BCUT2D_LOGPHI":"-1.29e-16","BCUT2D_LOGPLOW":"-2.899167119","BCUT2D_MRHI":"-8.13e-17","BCUT2D_MRLOW":"-1.173909761","BCUT2D_MWHI":"2.15e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.427281918","BertzCT":"6476.403575","CHCl3_3DPSA":"200.0","Caco2":"","Chi0":"134.6049651","Chi0n":"125.5156536","Chi0v":"38.51565355","Chi1":"72.16243678","Chi1n":"63.35490727","Chi1v":"20.11883929","Chi2n":"13.60174253","Chi2v":"13.60174253","Chi3n":"8.411549956","Chi3v":"8.411549956","Chi4n":"5.131261222","Chi4v":"5.131261222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"418.8862085","EState_VSA10":"47.49347004","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"76.76247915","ExactMolWt":"1109.652505","FpDensityMorgan1":"0.775","FpDensityMorgan2":"1.4","FpDensityMorgan3":"2.0","FractionCSP3":"0.633333333","H2O_3DPSA":"196.0","HELM":"PEPTIDE7185{[ac-].P.[Me_dL].T.[dF].F.[dCha].[Me_dA].L.P}$PEPTIDE7185,PEPTIDE7185,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7185{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7185,PEPTIDE7185,4:R3-10:R2$$$","HallKierAlpha":"-6.86","HeavyAtomCount":"80","HeavyAtomMolWt":"1022.712","ID":"7185","Ipc":"3.45e+62","Kappa1":"13.95734043","Kappa2":"29.03238779","Kappa3":"16.61388295","LabuteASA":"594.0225227","MDCK":"","MaxAbsEStateIndex":"17.60806295","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.60806295","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.989674256","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-7.882585234","MinPartialCharge":"-0.458375098","MolLogP":"3.5795","MolMR":"299.5355","MolWt":"1110.408","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"438","Original_Name_in_Source_Literature":"L5_97","PAMPA":"-5.37","PC1":"-3.300831953","PC2":"-2.409146453","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"119.6963801","PEOE_VSA7":"87.12303458","PEOE_VSA8":"131.5301456","PEOE_VSA9":"27.41517112","PSA":"","Permeability":"-5.37","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"97.96","R_RRCK":"","RingCount":"6","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC2CCCCC2)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"197.4252437","SMR_VSA6":"26.94537317","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dF', 'F', 'dCha', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.0159999999999998, 1.0159999999999998, 1.7436999999999996, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"165.9199852","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.68187306","SlogP_VSA5":"247.9674482","SlogP_VSA6":"60.42418708","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7185","TPSA":"253.04","T_PAMPA":"49.82","VSA_EState1":"792.0448646","VSA_EState10":"0.0","VSA_EState2":"157.4173952","VSA_EState3":"-15.22836859","VSA_EState4":"-6.232407416","VSA_EState5":"-67.22194677","VSA_EState6":"-89.76058105","VSA_EState7":"-94.41225074","VSA_EState8":"-65.94003854","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.171106407"},"row_index":1516,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.99e-16","BCUT2D_CHGLO":"-2.822598659","BCUT2D_LOGPHI":"-1.05e-16","BCUT2D_LOGPLOW":"-2.901441044","BCUT2D_MRHI":"6.85e-17","BCUT2D_MRLOW":"-1.173903484","BCUT2D_MWHI":"2.16e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.466638392","BertzCT":"6614.68054","CHCl3_3DPSA":"205.0","Caco2":"","Chi0":"137.8120719","Chi0n":"128.4239018","Chi0v":"39.42390185","Chi1":"73.84688819","Chi1n":"64.76315556","Chi1v":"20.52708758","Chi2n":"13.90792875","Chi2v":"13.90792875","Chi3n":"8.615674101","Chi3v":"8.615674101","Chi4n":"5.233323295","Chi4v":"5.233323295","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"425.6312541","EState_VSA10":"52.97650426","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.473725908","EState_VSA9":"74.02096203","ExactMolWt":"1139.663069","FpDensityMorgan1":"0.804878049","FpDensityMorgan2":"1.487804878","FpDensityMorgan3":"2.170731707","FractionCSP3":"0.639344262","H2O_3DPSA":"205.0","HELM":"PEPTIDE7186{[ac-].P.[Me_dL].T.[dCha].[Tyr(Me)].[dF].[Me_dA].L.P}$PEPTIDE7186,PEPTIDE7186,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7186{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/Tyr(Me)/\">[Tyr(Me)]</a>.<a href=\"/monomers/dF/\">[dF]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7186,PEPTIDE7186,4:R3-10:R2$$$","HallKierAlpha":"-7.06","HeavyAtomCount":"82","HeavyAtomMolWt":"1050.722","ID":"7186","Ipc":"7.439999999999999e+63","Kappa1":"14.35514559","Kappa2":"29.7761524","Kappa3":"17.01703636","LabuteASA":"608.3109511","MDCK":"","MaxAbsEStateIndex":"17.82062608","MaxAbsPartialCharge":"0.496768219","MaxEStateIndex":"17.82062608","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"2.025362206","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.106266068","MinPartialCharge":"-0.496768219","MolLogP":"3.5881","MolMR":"306.0875","MolWt":"1140.434","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"21","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"12","NumHDonors":"5","NumHeteroatoms":"21","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"3","NumSaturatedRings":"4","NumValenceElectrons":"450","Original_Name_in_Source_Literature":"L5_98","PAMPA":"-6.5","PC1":"-4.138823896","PC2":"-2.976951588","PEOE_VSA1":"55.6224316","PEOE_VSA10":"65.99056208","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"101.5691239","PEOE_VSA7":"99.207872","PEOE_VSA8":"131.5301456","PEOE_VSA9":"37.19464069","PSA":"","Permeability":"-6.5","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"42.82","R_RRCK":"","RingCount":"6","SMILES":"COc1ccc(C[C@@H]2NC(=O)[C@@H](CC3CCCCC3)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(C)=O)[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](Cc3ccccc3)NC2=O)cc1","SMR_VSA1":"179.6220269","SMR_VSA10":"59.13392285","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"17.68187306","SMR_VSA5":"197.4252437","SMR_VSA6":"33.98332563","SMR_VSA7":"65.50867135","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dCha', 'Tyr(Me)', 'dF', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 1.7436999999999996, 1.0245999999999995, 1.0159999999999998, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 38.33, 29.1, 20.31, 29.1, 20.31]","SlogP_VSA1":"31.28592972","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"172.9579376","SlogP_VSA3":"65.4280846","SlogP_VSA4":"17.68187306","SlogP_VSA5":"250.7089653","SlogP_VSA6":"54.38176837","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Kelly","Structurally_Unique_ID":"7186","TPSA":"262.27","T_PAMPA":"4.97","VSA_EState1":"814.3841915","VSA_EState10":"0.0","VSA_EState2":"158.1388899","VSA_EState3":"-15.58319508","VSA_EState4":"-6.240509226","VSA_EState5":"-70.277028","VSA_EState6":"-88.50408003","VSA_EState7":"-96.03278989","VSA_EState8":"-66.141956","VSA_EState9":"-4.326856514","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"10","fr_C_O_noCOO":"10","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"9","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"1","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"1","fr_ether":"2","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"1","fr_methoxy":"1","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.160445435"},"row_index":1517,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2021_Kelly.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.18e-16","BCUT2D_CHGLO":"-2.709906007","BCUT2D_LOGPHI":"-2.19e-16","BCUT2D_LOGPLOW":"-2.899698156","BCUT2D_MRHI":"-1.1e-17","BCUT2D_MRLOW":"-1.135352251","BCUT2D_MWHI":"1.2e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.785948622","BertzCT":"6349.182721","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"133.4502646","Chi0n":"124.5156536","Chi0v":"37.51565355","Chi1":"71.0583775","Chi1n":"62.60490727","Chi1v":"19.36883929","Chi2n":"13.35174253","Chi2v":"13.35174253","Chi3n":"8.224049956","Chi3v":"8.224049956","Chi4n":"5.100011222","Chi4v":"5.100011222","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"407.404851","EState_VSA10":"48.86422859","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.736862954","EState_VSA9":"75.39172059","ExactMolWt":"1085.652505","FpDensityMorgan1":"0.794871795","FpDensityMorgan2":"1.423076923","FpDensityMorgan3":"2.064102564","FractionCSP3":"0.655172414","H2O_3DPSA":"158.0","HELM":"PEPTIDE7187{[ac-].P.[Me_dL].T.[dL].L.[d1-Nal].[Me_dA].L.P}$PEPTIDE7187,PEPTIDE7187,4:R3-10:R2$$$","HELM_URL":"PEPTIDE7187{<a href=\"/monomers/ac-/\">[ac-]</a>.<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/Me_dL/\">[Me_dL]</a>.<a href=\"/monomers/T/\">T</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/d1-Nal/\">[d1-Nal]</a>.<a href=\"/monomers/Me_dA/\">[Me_dA]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/P/\">P</a>}$PEPTIDE7187,PEPTIDE7187,4:R3-10:R2$$$","HallKierAlpha":"-6.6","HeavyAtomCount":"78","HeavyAtomMolWt":"998.69","ID":"7187","Ipc":"1.45e+60","Kappa1":"13.41749618","Kappa2":"27.81976476","Kappa3":"16.01222541","LabuteASA":"582.6529242","MDCK":"","MaxAbsEStateIndex":"17.47138897","MaxAbsPartialCharge":"0.458375098","MaxEStateIndex":"17.47138897","MaxPartialCharge":"0.328708836","MinAbsEStateIndex":"1.830210795","MinAbsPartialCharge":"0.328708836","MinEStateIndex":"-8.016677604","MinPartialCharge":"-0.458375098","MolLogP":"3.6118","MolMR":"294.6135","MolWt":"1086.386","Molecule_Shape":"Lariat","Monomer_Length":"10","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"430","Original_Name_in_Source_Literature":"L5_99","PAMPA":"-5.89","PC1":"-2.962026963","PC2":"-2.75414403","PEOE_VSA1":"50.88556864","PEOE_VSA10":"60.24105024","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"5.969305288","PEOE_VSA2":"43.15083466","PEOE_VSA3":"4.794537184","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"97.11206789","PEOE_VSA7":"104.5989141","PEOE_VSA8":"129.2694963","PEOE_VSA9":"23.30289545","PSA":"","Permeability":"-5.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"46.87","R_RRCK":"","RingCount":"5","SMILES":"CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C","SMR_VSA1":"172.1436468","SMR_VSA10":"69.90637128","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"23.57583074","SMR_VSA5":"192.9681876","SMR_VSA6":"26.94537317","SMR_VSA7":"47.86038245","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['ac-', 'P', 'Me_dL', 'T', 'dL', 'L', 'd1-Nal', 'Me_dA', 'L', 'P']","Sequence_LogP":"[0.2052, 0.2794999999999998, 1.1616, -0.1918000000000002, 0.8193999999999995, 0.8193999999999995, 2.1692, 0.1353999999999999, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[17.07, 20.31, 20.31, 38.33, 29.1, 29.1, 29.1, 20.31, 29.1, 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