diff --git "a/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_8.csv.jsonl" "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_8.csv.jsonl"
new file mode 100644--- /dev/null
+++ "b/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_8.csv.jsonl"
@@ -0,0 +1,120 @@
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.93e-16","BCUT2D_CHGLO":"-2.75786963","BCUT2D_LOGPHI":"-1.65e-16","BCUT2D_LOGPLOW":"-2.885804971","BCUT2D_MRHI":"-2.92e-17","BCUT2D_MRLOW":"-1.134120843","BCUT2D_MWHI":"1.09e-15","BCUT2D_MWLOW":"-0.249260233","BalabanJ":"3.816785656","BertzCT":"4591.410641","CHCl3_3DPSA":"174.0","Caco2":"","Chi0":"107.1159195","Chi0n":"99.66019167","Chi0v":"29.66019167","Chi1":"56.77289089","Chi1n":"49.69099743","Chi1v":"14.94110835","Chi2n":"10.22016719","Chi2v":"10.22016719","Chi3n":"5.937646466","Chi3v":"5.937646466","Chi4n":"3.41494471","Chi4v":"3.41494471","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"317.298019","EState_VSA10":"22.01430394","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"74.12248666","ExactMolWt":"870.5214904","FpDensityMorgan1":"0.935483871","FpDensityMorgan2":"1.64516129","FpDensityMorgan3":"2.258064516","FractionCSP3":"0.681818182","H2O_3DPSA":"171.0","HELM":"PEPTIDE539{[Sar].T.[meA].[Ser(tBu)].[meF].[meL].D.[-pip]}$PEPTIDE539,PEPTIDE539,1:R1-7:R3$$$","HELM_URL":"PEPTIDE539{[Sar].T.[meA].[Ser(tBu)].[meF].[meL].D.[-pip]}$PEPTIDE539,PEPTIDE539,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"62","HeavyAtomMolWt":"800.53","ID":"539","Ipc":"6.46e+43","Kappa1":"10.70114004","Kappa2":"22.83337815","Kappa3":"14.49435515","LabuteASA":"464.545027","MDCK":"","MaxAbsEStateIndex":"17.2591382","MaxAbsPartialCharge":"0.390716756","MaxEStateIndex":"17.2591382","MaxPartialCharge":"0.247752576","MinAbsEStateIndex":"2.005448056","MinAbsPartialCharge":"0.247752576","MinEStateIndex":"-7.470974417","MinPartialCharge":"-0.390716756","MolLogP":"0.301","MolMR":"230.8119","MolWt":"871.09","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"346","Original_Name_in_Source_Literature":"DP-531","PAMPA":"-5.24","PC1":"0.492720183","PC2":"1.033193502","PEOE_VSA1":"50.27465986","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"71.20856937","PEOE_VSA8":"115.8078797","PEOE_VSA9":"53.04197557","PSA":"","Permeability":"-5.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C","SMR_VSA1":"142.9075596","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"5.893957685","SMR_VSA5":"133.9892179","SMR_VSA6":"53.9528719","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Sar', 'T', 'meA', 'Ser(tBu)', 'meF', 'meL', 'D', '-pip']","Sequence_LogP":"[-0.2531000000000001, -0.1918000000000002, 0.1353999999999999, 0.5883999999999996, 1.3581999999999996, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 38.33, 20.31, 38.33, 20.31, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.0382899","SlogP_VSA3":"49.46608533","SlogP_VSA4":"5.893957685","SlogP_VSA5":"175.8613855","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"539","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"616.2166357","VSA_EState10":"0.0","VSA_EState2":"117.328396","VSA_EState3":"-4.789162025","VSA_EState4":"-9.102922839","VSA_EState5":"-43.5818751","VSA_EState6":"-54.56320283","VSA_EState7":"-42.32842865","VSA_EState8":"-89.34610693","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.280319081"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.89e-16","BCUT2D_CHGLO":"-2.758038302","BCUT2D_LOGPHI":"-2.08e-16","BCUT2D_LOGPLOW":"-2.879062769","BCUT2D_MRHI":"-4.72e-17","BCUT2D_MRLOW":"-1.134122273","BCUT2D_MWHI":"1.37e-15","BCUT2D_MWLOW":"-0.249260234","BalabanJ":"3.831451364","BertzCT":"4706.333194","CHCl3_3DPSA":"161.0","Caco2":"","Chi0":"109.6159195","Chi0n":"102.1601917","Chi0v":"30.16019167","Chi1":"58.02289089","Chi1n":"50.94099743","Chi1v":"15.19110835","Chi2n":"10.34516719","Chi2v":"10.34516719","Chi3n":"6.004837355","Chi3v":"6.004837355","Chi4n":"3.425975486","Chi4v":"3.425975486","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"323.6709439","EState_VSA10":"22.01430394","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"76.86400377","ExactMolWt":"884.5371405","FpDensityMorgan1":"0.920634921","FpDensityMorgan2":"1.634920635","FpDensityMorgan3":"2.253968254","FractionCSP3":"0.688888889","H2O_3DPSA":"164.0","HELM":"PEPTIDE540{[Me_Bal].T.[meA].[Ser(tBu)].[meF].[meL].D.[-pip]}$PEPTIDE540,PEPTIDE540,1:R1-7:R3$$$","HELM_URL":"PEPTIDE540{[Me_Bal].T.[meA].[Ser(tBu)].[meF].[meL].D.[-pip]}$PEPTIDE540,PEPTIDE540,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"63","HeavyAtomMolWt":"812.541","ID":"540","Ipc":"1.02e+44","Kappa1":"10.77490638","Kappa2":"23.54487176","Kappa3":"15.29202626","LabuteASA":"473.7199101","MDCK":"","MaxAbsEStateIndex":"17.31725854","MaxAbsPartialCharge":"0.390716764","MaxEStateIndex":"17.31725854","MaxPartialCharge":"0.247751621","MinAbsEStateIndex":"2.024582435","MinAbsPartialCharge":"0.247751621","MinEStateIndex":"-7.510159014","MinPartialCharge":"-0.390716764","MolLogP":"0.6911","MolMR":"235.4289","MolWt":"885.117","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"352","Original_Name_in_Source_Literature":"DP-532","PAMPA":"-4.7","PC1":"0.419290457","PC2":"0.948019683","PEOE_VSA1":"50.27465986","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"71.20856937","PEOE_VSA8":"134.1606985","PEOE_VSA9":"43.80359877","PSA":"","Permeability":"-4.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C","SMR_VSA1":"145.6490767","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"5.893957685","SMR_VSA5":"140.3621428","SMR_VSA6":"53.9528719","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_Bal', 'T', 'meA', 'Ser(tBu)', 'meF', 'meL', 'D', '-pip']","Sequence_LogP":"[0.1369999999999998, -0.1918000000000002, 0.1353999999999999, 0.5883999999999996, 1.3581999999999996, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 38.33, 20.31, 38.33, 20.31, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.0382899","SlogP_VSA3":"49.46608533","SlogP_VSA4":"5.893957685","SlogP_VSA5":"184.9758275","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"540","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"634.8143676","VSA_EState10":"0.0","VSA_EState2":"117.4762652","VSA_EState3":"-4.84051104","VSA_EState4":"-9.158248777","VSA_EState5":"-43.80018644","VSA_EState6":"-54.84788795","VSA_EState7":"-48.86001462","VSA_EState8":"-89.70045063","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.286561315"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.3e-16","BCUT2D_CHGLO":"-2.757980328","BCUT2D_LOGPHI":"-1.95e-16","BCUT2D_LOGPLOW":"-2.880082482","BCUT2D_MRHI":"-6.64e-17","BCUT2D_MRLOW":"-1.135202584","BCUT2D_MWHI":"8.4e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.81553214","BertzCT":"4590.440372","CHCl3_3DPSA":"126.0","Caco2":"","Chi0":"106.4088127","Chi0n":"99.25194338","Chi0v":"29.25194338","Chi1":"56.27710897","Chi1n":"49.55914234","Chi1v":"14.75646686","Chi2n":"10.05846362","Chi2v":"10.05846362","Chi3n":"6.093598082","Chi3v":"6.093598082","Chi4n":"3.524175524","Chi4v":"3.524175524","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"317.1188967","EState_VSA10":"22.01430394","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"74.08140313","ExactMolWt":"854.5265758","FpDensityMorgan1":"0.819672131","FpDensityMorgan2":"1.442622951","FpDensityMorgan3":"2.016393443","FractionCSP3":"0.681818182","H2O_3DPSA":"126.0","HELM":"PEPTIDE541{[meA].[meF].[meL].T.[Sar].[meL].D.[-pip]}$PEPTIDE541,PEPTIDE541,1:R1-7:R3$$$","HELM_URL":"PEPTIDE541{[meA].[meF].[meL].T.[Sar].[meL].D.[-pip]}$PEPTIDE541,PEPTIDE541,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"61","HeavyAtomMolWt":"784.531","ID":"541","Ipc":"2.17e+43","Kappa1":"10.3154239","Kappa2":"22.68676694","Kappa3":"13.46406407","LabuteASA":"459.5833966","MDCK":"","MaxAbsEStateIndex":"16.98564969","MaxAbsPartialCharge":"0.390716756","MaxEStateIndex":"16.98564969","MaxPartialCharge":"0.247548563","MinAbsEStateIndex":"1.947268485","MinAbsPartialCharge":"0.247548563","MinEStateIndex":"-7.301622853","MinPartialCharge":"-0.390716756","MolLogP":"0.8742","MolMR":"229.1892","MolWt":"855.091","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"3","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"340","Original_Name_in_Source_Literature":"DP-533","PAMPA":"-5.0","PC1":"0.878079016","PC2":"0.968362654","PEOE_VSA1":"45.12789328","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"62.9197756","PEOE_VSA8":"126.8959822","PEOE_VSA9":"38.1404224","PSA":"","Permeability":"-5.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C","SMR_VSA1":"138.1296131","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.01908509","SMR_VSA4":"11.78791537","SMR_VSA5":"127.9091999","SMR_VSA6":"54.36971355","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meA', 'meF', 'meL', 'T', 'Sar', 'meL', 'D', '-pip']","Sequence_LogP":"[0.1353999999999999, 1.3581999999999996, 1.1616, -0.1918000000000002, -0.2531000000000001, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 20.31, 20.31, 38.33, 20.31, 20.31, 46.17, 3.24]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"179.7539905","SlogP_VSA3":"44.72922237","SlogP_VSA4":"11.78791537","SlogP_VSA5":"176.7531769","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"541","TPSA":"200.29","T_PAMPA":"","VSA_EState1":"613.8705164","VSA_EState10":"0.0","VSA_EState2":"115.3804644","VSA_EState3":"-2.124696082","VSA_EState4":"-2.976740278","VSA_EState5":"-50.17576112","VSA_EState6":"-54.38011013","VSA_EState7":"-49.25461909","VSA_EState8":"-84.00572075","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.339799563"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.82e-16","BCUT2D_CHGLO":"-2.757102909","BCUT2D_LOGPHI":"-1.6e-16","BCUT2D_LOGPLOW":"-2.884029384","BCUT2D_MRHI":"-4.07e-17","BCUT2D_MRLOW":"-1.134089506","BCUT2D_MWHI":"9.49e-16","BCUT2D_MWLOW":"-0.24926015","BalabanJ":"3.705113266","BertzCT":"4707.842969","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"109.6159195","Chi0n":"102.1601917","Chi0v":"30.16019167","Chi1":"58.02289089","Chi1n":"50.94099743","Chi1v":"15.19110835","Chi2n":"10.23336379","Chi2v":"10.23336379","Chi3n":"5.84860122","Chi3v":"5.84860122","Chi4n":"3.352896608","Chi4v":"3.352896608","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"323.6709439","EState_VSA10":"23.3850625","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"75.49324521","ExactMolWt":"884.5371405","FpDensityMorgan1":"0.904761905","FpDensityMorgan2":"1.634920635","FpDensityMorgan3":"2.26984127","FractionCSP3":"0.688888889","H2O_3DPSA":"168.0","HELM":"PEPTIDE542{[Mono6].T.[meL].[Sar].[meF].[Ser(tBu)].D.[-pip]}$PEPTIDE542,PEPTIDE542,1:R1-7:R3$$$","HELM_URL":"PEPTIDE542{[Mono6].T.[meL].[Sar].[meF].[Ser(tBu)].D.[-pip]}$PEPTIDE542,PEPTIDE542,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"63","HeavyAtomMolWt":"812.541","ID":"542","Ipc":"4.82e+44","Kappa1":"10.77490638","Kappa2":"24.09625522","Kappa3":"16.1966876","LabuteASA":"473.7199101","MDCK":"","MaxAbsEStateIndex":"16.71900766","MaxAbsPartialCharge":"0.390716764","MaxEStateIndex":"16.71900766","MaxPartialCharge":"0.247761798","MinAbsEStateIndex":"1.946758912","MinAbsPartialCharge":"0.247761798","MinEStateIndex":"-7.191574067","MinPartialCharge":"-0.390716764","MolLogP":"0.6927","MolMR":"235.4509","MolWt":"885.117","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"352","Original_Name_in_Source_Literature":"DP-534","PAMPA":"-5.2","PC1":"0.726173241","PC2":"1.104946356","PEOE_VSA1":"50.27465986","PEOE_VSA10":"30.08946234","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"70.72960215","PEOE_VSA8":"132.7899399","PEOE_VSA9":"51.67121701","PSA":"","Permeability":"-5.2","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C","SMR_VSA1":"145.6490767","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"5.893957685","SMR_VSA5":"133.8652831","SMR_VSA6":"60.44973158","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Mono6', 'T', 'meL', 'Sar', 'meF', 'Ser(tBu)', 'D', '-pip']","Sequence_LogP":"[0.5270999999999999, -0.1918000000000002, 1.1616, -0.2531000000000001, 1.3581999999999996, 0.5883999999999996, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 38.33, 20.31, 20.31, 20.31, 38.33, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.5172571","SlogP_VSA3":"49.46608533","SlogP_VSA4":"5.893957685","SlogP_VSA5":"184.4968603","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"542","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"631.7602761","VSA_EState10":"0.0","VSA_EState2":"116.6454117","VSA_EState3":"-4.770699096","VSA_EState4":"-8.962492482","VSA_EState5":"-42.95796893","VSA_EState6":"-46.74196101","VSA_EState7":"-54.60390787","VSA_EState8":"-89.28532511","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.286584418"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.39e-16","BCUT2D_CHGLO":"-2.758146689","BCUT2D_LOGPHI":"-1.76e-16","BCUT2D_LOGPLOW":"-2.88158153","BCUT2D_MRHI":"-2.38e-17","BCUT2D_MRLOW":"-1.134087093","BCUT2D_MWHI":"1.2e-15","BCUT2D_MWLOW":"-0.249260154","BalabanJ":"3.687805881","BertzCT":"4707.842969","CHCl3_3DPSA":"170.0","Caco2":"","Chi0":"109.6159195","Chi0n":"102.1601917","Chi0v":"30.16019167","Chi1":"58.02289089","Chi1n":"50.94099743","Chi1v":"15.19110835","Chi2n":"10.23336379","Chi2v":"10.23336379","Chi3n":"5.84860122","Chi3v":"5.84860122","Chi4n":"3.355847457","Chi4v":"3.355847457","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"323.6709439","EState_VSA10":"22.05538747","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"76.82292025","ExactMolWt":"884.5371405","FpDensityMorgan1":"0.904761905","FpDensityMorgan2":"1.619047619","FpDensityMorgan3":"2.253968254","FractionCSP3":"0.688888889","H2O_3DPSA":"164.0","HELM":"PEPTIDE543{[Mono6].[meF].T.[Sar].[Ser(tBu)].[meL].D.[-pip]}$PEPTIDE543,PEPTIDE543,1:R1-7:R3$$$","HELM_URL":"PEPTIDE543{[Mono6].[meF].T.[Sar].[Ser(tBu)].[meL].D.[-pip]}$PEPTIDE543,PEPTIDE543,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"63","HeavyAtomMolWt":"812.541","ID":"543","Ipc":"1.8e+44","Kappa1":"10.77490638","Kappa2":"24.09625522","Kappa3":"16.1966876","LabuteASA":"473.7199101","MDCK":"","MaxAbsEStateIndex":"16.72083475","MaxAbsPartialCharge":"0.390716756","MaxEStateIndex":"16.72083475","MaxPartialCharge":"0.247548445","MinAbsEStateIndex":"1.832657518","MinAbsPartialCharge":"0.247548445","MinEStateIndex":"-7.437497761","MinPartialCharge":"-0.390716756","MolLogP":"0.6927","MolMR":"235.4509","MolWt":"885.117","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"352","Original_Name_in_Source_Literature":"DP-535","PAMPA":"-4.68","PC1":"0.705441299","PC2":"1.108647058","PEOE_VSA1":"50.27465986","PEOE_VSA10":"30.08946234","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"70.72960215","PEOE_VSA8":"132.7899399","PEOE_VSA9":"51.67121701","PSA":"","Permeability":"-4.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CCCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N1C","SMR_VSA1":"145.6490767","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"5.893957685","SMR_VSA5":"133.8652831","SMR_VSA6":"60.44973158","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Mono6', 'meF', 'T', 'Sar', 'Ser(tBu)', 'meL', 'D', '-pip']","Sequence_LogP":"[0.5270999999999999, 1.3581999999999996, -0.1918000000000002, -0.2531000000000001, 0.5883999999999996, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 20.31, 38.33, 20.31, 38.33, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.5172571","SlogP_VSA3":"49.46608533","SlogP_VSA4":"5.893957685","SlogP_VSA5":"184.4968603","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"543","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"631.6084121","VSA_EState10":"0.0","VSA_EState2":"116.6048332","VSA_EState3":"-4.800876297","VSA_EState4":"-8.781468535","VSA_EState5":"-43.1500279","VSA_EState6":"-46.06107183","VSA_EState7":"-54.85593241","VSA_EState8":"-89.48053506","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.286584418"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.71e-16","BCUT2D_CHGLO":"-2.758118708","BCUT2D_LOGPHI":"-2.59e-16","BCUT2D_LOGPLOW":"-2.886383912","BCUT2D_MRHI":"-4.63e-17","BCUT2D_MRLOW":"-1.135203292","BCUT2D_MWHI":"4.94e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"4.931112215","BertzCT":"4304.178511","CHCl3_3DPSA":"175.0","Caco2":"","Chi0":"107.1518179","Chi0n":"100.1601917","Chi0v":"28.16019167","Chi1":"55.84746441","Chi1n":"49.69099743","Chi1v":"13.94110835","Chi2n":"9.595167186","Chi2v":"9.595167186","Chi3n":"5.437646466","Chi3v":"5.437646466","Chi4n":"3.10244471","Chi4v":"3.10244471","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"301.1202159","EState_VSA10":"17.86094475","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"81.01736296","ExactMolWt":"836.5371405","FpDensityMorgan1":"0.881355932","FpDensityMorgan2":"1.508474576","FpDensityMorgan3":"2.050847458","FractionCSP3":"0.804878049","H2O_3DPSA":"171.0","HELM":"PEPTIDE544{[Me_dA].[meL].T.[Sar].[Ser(tBu)].[meL].D.[-pip]}$PEPTIDE544,PEPTIDE544,1:R1-7:R3$$$","HELM_URL":"PEPTIDE544{[Me_dA].[meL].T.[Sar].[Ser(tBu)].[meL].D.[-pip]}$PEPTIDE544,PEPTIDE544,1:R1-7:R3$$$","HallKierAlpha":"-4.32","HeavyAtomCount":"59","HeavyAtomMolWt":"764.497","ID":"544","Ipc":"1e+43","Kappa1":"9.66513161","Kappa2":"22.32917007","Kappa3":"15.02609794","LabuteASA":"451.3927001","MDCK":"","MaxAbsEStateIndex":"16.69106355","MaxAbsPartialCharge":"0.390716756","MaxEStateIndex":"16.69106355","MaxPartialCharge":"0.247548444","MinAbsEStateIndex":"2.323420151","MinAbsPartialCharge":"0.247548444","MinEStateIndex":"-7.477329593","MinPartialCharge":"-0.390716756","MolLogP":"0.1044","MolMR":"220.1209","MolWt":"837.073","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"336","Original_Name_in_Source_Literature":"DP-536","PAMPA":"-5.0","PC1":"-0.06977599","PC2":"-0.5896338","PEOE_VSA1":"50.27465986","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"27.40756847","PEOE_VSA7":"77.91200046","PEOE_VSA8":"119.0302647","PEOE_VSA9":"46.18818278","PSA":"","Permeability":"-5.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N1C","SMR_VSA1":"145.6490767","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"11.78791537","SMR_VSA5":"147.6930021","SMR_VSA6":"53.9528719","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dA', 'meL', 'T', 'Sar', 'Ser(tBu)', 'meL', 'D', '-pip']","Sequence_LogP":"[0.1353999999999999, 1.1616, -0.1918000000000002, -0.2531000000000001, 0.5883999999999996, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 20.31, 38.33, 20.31, 38.33, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.0382899","SlogP_VSA3":"43.09316043","SlogP_VSA4":"11.78791537","SlogP_VSA5":"193.1161603","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"544","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"626.8905337","VSA_EState10":"0.0","VSA_EState2":"116.4448911","VSA_EState3":"-5.164379681","VSA_EState4":"-6.024030922","VSA_EState5":"-50.63089633","VSA_EState6":"-43.11031632","VSA_EState7":"-43.27687021","VSA_EState8":"-101.545598","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.258741156"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.23e-16","BCUT2D_CHGLO":"-2.757594255","BCUT2D_LOGPHI":"-1.74e-16","BCUT2D_LOGPLOW":"-2.881837683","BCUT2D_MRHI":"-6.37e-19","BCUT2D_MRLOW":"-1.135202559","BCUT2D_MWHI":"1.08e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.730340982","BertzCT":"4481.465941","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"103.9088127","Chi0n":"96.75194338","Chi0v":"28.75194338","Chi1":"55.06578411","Chi1n":"48.28274914","Chi1v":"14.53286006","Chi2n":"9.834856823","Chi2v":"9.834856823","Chi3n":"5.880249437","Chi3v":"5.880249437","Chi4n":"3.448402901","Chi4v":"3.448402901","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"310.5529735","EState_VSA10":"22.01430394","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"71.38096954","ExactMolWt":"840.5109258","FpDensityMorgan1":"0.85","FpDensityMorgan2":"1.483333333","FpDensityMorgan3":"2.066666667","FractionCSP3":"0.674418605","H2O_3DPSA":"159.0","HELM":"PEPTIDE545{[dA].[meF].[meL].T.[Sar].[meL].D.[-pip]}$PEPTIDE545,PEPTIDE545,1:R1-7:R3$$$","HELM_URL":"PEPTIDE545{[dA].[meF].[meL].T.[Sar].[meL].D.[-pip]}$PEPTIDE545,PEPTIDE545,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"60","HeavyAtomMolWt":"772.52","ID":"545","Ipc":"3.6e+40","Kappa1":"10.24017871","Kappa2":"22.51577483","Kappa3":"13.47781528","LabuteASA":"450.2565987","MDCK":"","MaxAbsEStateIndex":"16.85298186","MaxAbsPartialCharge":"0.390716756","MaxEStateIndex":"16.85298186","MaxPartialCharge":"0.247548563","MinAbsEStateIndex":"1.908815776","MinAbsPartialCharge":"0.247548563","MinEStateIndex":"-7.235419149","MinPartialCharge":"-0.390716756","MolLogP":"0.532","MolMR":"224.5619","MolWt":"841.064","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"4","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"DP-537","PAMPA":"-5.0","PC1":"0.980962542","PC2":"0.862712751","PEOE_VSA1":"45.53779691","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"62.9197756","PEOE_VSA8":"115.8078797","PEOE_VSA9":"38.1404224","PSA":"","Permeability":"-5.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C","SMR_VSA1":"135.4291795","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"11.78791537","SMR_VSA5":"127.9091999","SMR_VSA6":"47.39388665","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dA', 'meF', 'meL', 'T', 'Sar', 'meL', 'D', '-pip']","Sequence_LogP":"[-0.2068000000000003, 1.3581999999999996, 1.1616, -0.1918000000000002, -0.2531000000000001, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 20.31, 38.33, 20.31, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"167.8782538","SlogP_VSA3":"44.72922237","SlogP_VSA4":"11.78791537","SlogP_VSA5":"172.6409012","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"545","TPSA":"209.08","T_PAMPA":"","VSA_EState1":"593.9115778","VSA_EState10":"0.0","VSA_EState2":"116.9933412","VSA_EState3":"-4.693436325","VSA_EState4":"-2.911877238","VSA_EState5":"-49.32072026","VSA_EState6":"-53.38255203","VSA_EState7":"-48.59497332","VSA_EState8":"-76.91802653","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.287677298"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.73e-16","BCUT2D_CHGLO":"-2.756716458","BCUT2D_LOGPHI":"-1.42e-16","BCUT2D_LOGPLOW":"-2.886208923","BCUT2D_MRHI":"-3.28e-17","BCUT2D_MRLOW":"-1.133995184","BCUT2D_MWHI":"1.53e-15","BCUT2D_MWLOW":"-0.248761203","BalabanJ":"3.659062204","BertzCT":"4269.563777","CHCl3_3DPSA":"146.0","Caco2":"","Chi0":"98.9088127","Chi0n":"91.75194338","Chi0v":"27.75194338","Chi1":"52.56578411","Chi1n":"45.78274914","Chi1v":"14.03286006","Chi2n":"9.571660222","Chi2v":"9.571660222","Chi3n":"5.855583873","Chi3v":"5.855583873","Chi4n":"3.327307457","Chi4v":"3.327307457","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"297.8071237","EState_VSA10":"16.4901862","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"71.42205307","ExactMolWt":"812.4796256","FpDensityMorgan1":"0.844827586","FpDensityMorgan2":"1.517241379","FpDensityMorgan3":"2.120689655","FractionCSP3":"0.658536585","H2O_3DPSA":"146.0","HELM":"PEPTIDE546{[dA].[meA].[meF].[meL].T.[meA].D.[-pip]}$PEPTIDE546,PEPTIDE546,1:R1-7:R3$$$","HELM_URL":"PEPTIDE546{[dA].[meA].[meF].[meL].T.[meA].D.[-pip]}$PEPTIDE546,PEPTIDE546,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"58","HeavyAtomMolWt":"748.498","ID":"546","Ipc":"6.38e+38","Kappa1":"10.09559591","Kappa2":"21.09072644","Kappa3":"11.98913054","LabuteASA":"431.9068324","MDCK":"","MaxAbsEStateIndex":"16.82586946","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"16.82586946","MaxPartialCharge":"0.247752732","MinAbsEStateIndex":"1.886114268","MinAbsPartialCharge":"0.247752732","MinEStateIndex":"-7.23744409","MinPartialCharge":"-0.390716755","MolLogP":"-0.1057","MolMR":"215.3759","MolWt":"813.01","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"4","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"DP-538","PAMPA":"-5.26","PC1":"1.48255336","PC2":"0.651594603","PEOE_VSA1":"45.53779691","PEOE_VSA10":"42.12524728","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"64.35667725","PEOE_VSA8":"111.695604","PEOE_VSA9":"30.27280416","PSA":"","Permeability":"-5.26","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C","SMR_VSA1":"129.9461453","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"5.893957685","SMR_VSA5":"127.5541674","SMR_VSA6":"40.89702697","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dA', 'meA', 'meF', 'meL', 'T', 'meA', 'D', '-pip']","Sequence_LogP":"[-0.2068000000000003, 0.1353999999999999, 1.3581999999999996, 1.1616, -0.1918000000000002, 0.1353999999999999, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 20.31, 20.31, 38.33, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"167.3992866","SlogP_VSA3":"44.72922237","SlogP_VSA4":"5.893957685","SlogP_VSA5":"160.7849421","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"546","TPSA":"209.08","T_PAMPA":"","VSA_EState1":"556.6003267","VSA_EState10":"0.0","VSA_EState2":"116.0189153","VSA_EState3":"-4.374345571","VSA_EState4":"-2.889199101","VSA_EState5":"-42.27156629","VSA_EState6":"-58.98237245","VSA_EState7":"-41.27151029","VSA_EState8":"-70.24691503","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.302027477"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.54e-16","BCUT2D_CHGLO":"-2.757211131","BCUT2D_LOGPHI":"-5.68e-17","BCUT2D_LOGPLOW":"-2.89240277","BCUT2D_MRHI":"2.05e-17","BCUT2D_MRLOW":"-1.133253569","BCUT2D_MWHI":"2.67e-15","BCUT2D_MWLOW":"-0.248651488","BalabanJ":"3.058738191","BertzCT":"4773.697731","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"103.8729143","Chi0n":"96.25194338","Chi0v":"30.25194338","Chi1":"56.02988572","Chi1n":"48.25635593","Chi1v":"15.55925326","Chi2n":"10.47305342","Chi2v":"10.47305342","Chi3n":"6.385636927","Chi3v":"6.385636927","Chi4n":"3.738853751","Chi4v":"3.738853751","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"326.5377782","EState_VSA10":"26.16766313","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"64.52717676","ExactMolWt":"874.4952757","FpDensityMorgan1":"0.793650794","FpDensityMorgan2":"1.396825397","FpDensityMorgan3":"1.936507937","FractionCSP3":"0.565217391","H2O_3DPSA":"166.0","HELM":"PEPTIDE547{A.[meA].[meF].T.[meF].L.D.[-pip]}$PEPTIDE547,PEPTIDE547,1:R1-7:R3$$$","HELM_URL":"PEPTIDE547{A.[meA].[meF].T.[meF].L.D.[-pip]}$PEPTIDE547,PEPTIDE547,1:R1-7:R3$$$","HallKierAlpha":"-5.84","HeavyAtomCount":"63","HeavyAtomMolWt":"808.553","ID":"547","Ipc":"1.1600000000000001e+42","Kappa1":"11.32669113","Kappa2":"23.01782233","Kappa3":"13.5748974","LabuteASA":"463.2570107","MDCK":"","MaxAbsEStateIndex":"16.78073771","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"16.78073771","MaxPartialCharge":"0.247773757","MinAbsEStateIndex":"1.847695622","MinAbsPartialCharge":"0.247773757","MinEStateIndex":"-7.115554541","MinPartialCharge":"-0.390716755","MolLogP":"0.7749","MolMR":"235.2206","MolWt":"875.081","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"5","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"344","Original_Name_in_Source_Literature":"DP-539","PAMPA":"-4.7","PC1":"0.9990102","PC2":"2.125420136","PEOE_VSA1":"45.94770053","PEOE_VSA10":"42.12524728","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"74.12797131","PEOE_VSA7":"63.06823663","PEOE_VSA8":"105.6096678","PEOE_VSA9":"37.12659694","PSA":"","Permeability":"-4.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC1=O","SMR_VSA1":"132.7287459","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"5.893957685","SMR_VSA5":"127.0752002","SMR_VSA6":"33.92120007","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['A', 'meA', 'meF', 'T', 'meF', 'L', 'D', '-pip']","Sequence_LogP":"[-0.2068000000000003, 0.1353999999999999, 1.3581999999999996, -0.1918000000000002, 1.3581999999999996, 0.8193999999999995, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 20.31, 38.33, 20.31, 29.1, 46.17, 3.24]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"155.52355","SlogP_VSA3":"51.10214728","SlogP_VSA4":"5.893957685","SlogP_VSA5":"160.86726","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"547","TPSA":"217.87","T_PAMPA":"","VSA_EState1":"581.8151822","VSA_EState10":"0.0","VSA_EState2":"120.706648","VSA_EState3":"-7.105937729","VSA_EState4":"-5.704242406","VSA_EState5":"-42.30468365","VSA_EState6":"-70.21310908","VSA_EState7":"-47.68317235","VSA_EState8":"-58.17735167","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.252978972"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.24e-16","BCUT2D_CHGLO":"-2.757110713","BCUT2D_LOGPHI":"-2e-16","BCUT2D_LOGPLOW":"-2.886019855","BCUT2D_MRHI":"-3.88e-17","BCUT2D_MRLOW":"-1.134127364","BCUT2D_MWHI":"1.07e-15","BCUT2D_MWLOW":"-0.249260233","BalabanJ":"3.787915331","BertzCT":"4821.59335","CHCl3_3DPSA":"166.0","Caco2":"","Chi0":"112.1159195","Chi0n":"104.6601917","Chi0v":"30.66019167","Chi1":"59.27289089","Chi1n":"52.19099743","Chi1v":"15.44110835","Chi2n":"10.47016719","Chi2v":"10.47016719","Chi3n":"6.067337355","Chi3v":"6.067337355","Chi4n":"3.45957093","Chi4v":"3.45957093","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"330.0438688","EState_VSA10":"22.01430394","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"79.60552088","ExactMolWt":"898.5527906","FpDensityMorgan1":"0.90625","FpDensityMorgan2":"1.625","FpDensityMorgan3":"2.25","FractionCSP3":"0.695652174","H2O_3DPSA":"150.0","HELM":"PEPTIDE642{[Mono6].T.[meL].[meA].[meF].[Ser(tBu)].D.[-pip]}$PEPTIDE642,PEPTIDE642,1:R1-7:R3$$$","HELM_URL":"PEPTIDE642{[Mono6].T.[meL].[meA].[meF].[Ser(tBu)].D.[-pip]}$PEPTIDE642,PEPTIDE642,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"64","HeavyAtomMolWt":"824.552","ID":"642","Ipc":"6.920000000000001e+46","Kappa1":"10.85046931","Kappa2":"24.26193006","Kappa3":"15.55895668","LabuteASA":"482.8947932","MDCK":"","MaxAbsEStateIndex":"16.88928827","MaxAbsPartialCharge":"0.390716764","MaxEStateIndex":"16.88928827","MaxPartialCharge":"0.247761799","MinAbsEStateIndex":"1.99190354","MinAbsPartialCharge":"0.247761799","MinEStateIndex":"-7.330983681","MinPartialCharge":"-0.390716764","MolLogP":"1.0812","MolMR":"240.0459","MolWt":"899.144","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"358","Original_Name_in_Source_Literature":"DP-677","PAMPA":"-5.14","PC1":"0.356881707","PC2":"0.948451139","PEOE_VSA1":"50.27465986","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"77.58149427","PEOE_VSA8":"136.9022156","PEOE_VSA9":"43.80359877","PSA":"","Permeability":"-5.14","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C","SMR_VSA1":"148.3905938","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"5.893957685","SMR_VSA5":"146.7350677","SMR_VSA6":"53.9528719","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Mono6', 'T', 'meL', 'meA', 'meF', 'Ser(tBu)', 'D', '-pip']","Sequence_LogP":"[0.5270999999999999, -0.1918000000000002, 1.1616, 0.1353999999999999, 1.3581999999999996, 0.5883999999999996, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 38.33, 20.31, 20.31, 20.31, 38.33, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.0382899","SlogP_VSA3":"49.46608533","SlogP_VSA4":"5.893957685","SlogP_VSA5":"194.0902696","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"642","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"652.1627949","VSA_EState10":"0.0","VSA_EState2":"117.6021864","VSA_EState3":"-4.915067435","VSA_EState4":"-9.089345134","VSA_EState5":"-43.77162157","VSA_EState6":"-54.6630747","VSA_EState7":"-55.12798413","VSA_EState8":"-89.864555","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.291287275"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.12e-16","BCUT2D_CHGLO":"-2.758109351","BCUT2D_LOGPHI":"-2.17e-16","BCUT2D_LOGPLOW":"-2.88468418","BCUT2D_MRHI":"-5.85e-17","BCUT2D_MRLOW":"-1.135205622","BCUT2D_MWHI":"7.33e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.893654735","BertzCT":"4703.760957","CHCl3_3DPSA":"147.0","Caco2":"","Chi0":"108.9088127","Chi0n":"101.7519434","Chi0v":"29.75194338","Chi1":"57.52710897","Chi1n":"50.80914234","Chi1v":"15.00646686","Chi2n":"10.29526702","Chi2v":"10.29526702","Chi3n":"6.312334217","Chi3v":"6.312334217","Chi4n":"3.630849846","Chi4v":"3.630849846","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"323.4918216","EState_VSA10":"23.3850625","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"75.45216169","ExactMolWt":"868.5422259","FpDensityMorgan1":"0.774193548","FpDensityMorgan2":"1.322580645","FpDensityMorgan3":"1.85483871","FractionCSP3":"0.688888889","H2O_3DPSA":"147.0","HELM":"PEPTIDE643{[meA].[meF].[meL].T.[meA].[meL].D.[-pip]}$PEPTIDE643,PEPTIDE643,1:R1-7:R3$$$","HELM_URL":"PEPTIDE643{[meA].[meF].[meL].T.[meA].[meL].D.[-pip]}$PEPTIDE643,PEPTIDE643,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"62","HeavyAtomMolWt":"796.542","ID":"643","Ipc":"1.82e+44","Kappa1":"10.3924445","Kappa2":"22.86172906","Kappa3":"12.98775885","LabuteASA":"468.7582797","MDCK":"","MaxAbsEStateIndex":"17.05830809","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"17.05830809","MaxPartialCharge":"0.247752853","MinAbsEStateIndex":"1.967222124","MinAbsPartialCharge":"0.247752853","MinEStateIndex":"-7.394724127","MinPartialCharge":"-0.390716755","MolLogP":"1.2627","MolMR":"233.7842","MolWt":"869.118","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"3","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"346","Original_Name_in_Source_Literature":"DP-678","PAMPA":"-4.59","PC1":"0.426557627","PC2":"0.862725281","PEOE_VSA1":"45.12789328","PEOE_VSA10":"42.12524728","PEOE_VSA11":"2.823684157","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"69.77166772","PEOE_VSA8":"131.0082579","PEOE_VSA9":"30.27280416","PSA":"","Permeability":"-4.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N1C","SMR_VSA1":"140.8711302","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.01908509","SMR_VSA4":"11.78791537","SMR_VSA5":"140.7789844","SMR_VSA6":"47.87285387","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meA', 'meF', 'meL', 'T', 'meA', 'meL', 'D', '-pip']","Sequence_LogP":"[0.1353999999999999, 1.3581999999999996, 1.1616, -0.1918000000000002, 0.1353999999999999, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 20.31, 20.31, 38.33, 20.31, 20.31, 46.17, 3.24]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"179.2750232","SlogP_VSA3":"44.72922237","SlogP_VSA4":"11.78791537","SlogP_VSA5":"186.3465861","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"643","TPSA":"200.29","T_PAMPA":"","VSA_EState1":"634.0688494","VSA_EState10":"0.0","VSA_EState2":"116.3418941","VSA_EState3":"-2.26207916","VSA_EState4":"-3.005571337","VSA_EState5":"-51.05690367","VSA_EState6":"-62.13073823","VSA_EState7":"-49.79466459","VSA_EState8":"-84.57745316","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.344435725"},"row_index":10,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.59e-16","BCUT2D_CHGLO":"-2.758549335","BCUT2D_LOGPHI":"-2.27e-16","BCUT2D_LOGPLOW":"-2.888397377","BCUT2D_MRHI":"-1.1e-16","BCUT2D_MRLOW":"-1.13601052","BCUT2D_MWHI":"5.95e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"4.063627372","BertzCT":"5032.754126","CHCl3_3DPSA":"122.0","Caco2":"","Chi0":"116.4088127","Chi0n":"109.2519434","Chi0v":"31.25194338","Chi1":"61.27710897","Chi1n":"54.55914234","Chi1v":"15.75646686","Chi2n":"10.79526702","Chi2v":"10.79526702","Chi3n":"6.555735916","Chi3v":"6.555735916","Chi4n":"3.858619613","Chi4v":"3.858619613","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"342.6105963","EState_VSA10":"27.49733817","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"79.56443736","ExactMolWt":"910.5891761","FpDensityMorgan1":"0.738461538","FpDensityMorgan2":"1.261538462","FpDensityMorgan3":"1.784615385","FractionCSP3":"0.708333333","H2O_3DPSA":"127.0","HELM":"PEPTIDE644{[meA].[meF].[meL].T.[meL].[meL].D.[-pip]}$PEPTIDE644,PEPTIDE644,1:R1-7:R3$$$","HELM_URL":"PEPTIDE644{[meA].[meF].[meL].T.[meL].[meL].D.[-pip]}$PEPTIDE644,PEPTIDE644,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"65","HeavyAtomMolWt":"832.575","ID":"644","Ipc":"1.46e+48","Kappa1":"10.63293753","Kappa2":"24.46027564","Kappa3":"14.46447488","LabuteASA":"496.2829291","MDCK":"","MaxAbsEStateIndex":"17.29559762","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"17.29559762","MaxPartialCharge":"0.247762917","MinAbsEStateIndex":"2.017364057","MinAbsPartialCharge":"0.247762917","MinEStateIndex":"-7.779717624","MinPartialCharge":"-0.390716755","MolLogP":"2.2889","MolMR":"247.5652","MolWt":"911.199","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"3","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"3","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"364","Original_Name_in_Source_Literature":"DP-679","PAMPA":"-4.6","PC1":"-0.65655221","PC2":"0.916503544","PEOE_VSA1":"45.12789328","PEOE_VSA10":"42.12524728","PEOE_VSA11":"2.823684157","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"75.18665819","PEOE_VSA8":"139.2328093","PEOE_VSA9":"30.27280416","PSA":"","Permeability":"-4.6","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C","SMR_VSA1":"149.0956815","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.01908509","SMR_VSA4":"17.68187306","SMR_VSA5":"154.0038015","SMR_VSA6":"47.87285387","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meA', 'meF', 'meL', 'T', 'meL', 'meL', 'D', '-pip']","Sequence_LogP":"[0.1353999999999999, 1.3581999999999996, 1.1616, -0.1918000000000002, 1.1616, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 20.31, 20.31, 38.33, 20.31, 20.31, 46.17, 3.24]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"179.2750232","SlogP_VSA3":"44.72922237","SlogP_VSA4":"17.68187306","SlogP_VSA5":"207.7959545","SlogP_VSA6":"30.21209354","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"644","TPSA":"200.29","T_PAMPA":"","VSA_EState1":"693.272467","VSA_EState10":"0.0","VSA_EState2":"118.0350624","VSA_EState3":"-2.565502251","VSA_EState4":"-3.075674795","VSA_EState5":"-59.50340792","VSA_EState6":"-64.3447037","VSA_EState7":"-58.20382503","VSA_EState8":"-92.28108238","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.315374199"},"row_index":11,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.21e-16","BCUT2D_CHGLO":"-2.75815963","BCUT2D_LOGPHI":"-1.74e-16","BCUT2D_LOGPLOW":"-2.887426606","BCUT2D_MRHI":"-2.25e-17","BCUT2D_MRLOW":"-1.134088386","BCUT2D_MWHI":"1.1e-15","BCUT2D_MWLOW":"-0.249260236","BalabanJ":"3.767157102","BertzCT":"4821.59335","CHCl3_3DPSA":"167.0","Caco2":"","Chi0":"112.1159195","Chi0n":"104.6601917","Chi0v":"30.66019167","Chi1":"59.27289089","Chi1n":"52.19099743","Chi1v":"15.44110835","Chi2n":"10.47016719","Chi2v":"10.47016719","Chi3n":"6.067337355","Chi3v":"6.067337355","Chi4n":"3.43457093","Chi4v":"3.43457093","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"330.0438688","EState_VSA10":"23.42614602","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"78.1936788","ExactMolWt":"898.5527906","FpDensityMorgan1":"0.890625","FpDensityMorgan2":"1.609375","FpDensityMorgan3":"2.234375","FractionCSP3":"0.695652174","H2O_3DPSA":"162.0","HELM":"PEPTIDE645{[Mono6].[meF].T.[meA].[Ser(tBu)].[meL].D.[-pip]}$PEPTIDE645,PEPTIDE645,1:R1-7:R3$$$","HELM_URL":"PEPTIDE645{[Mono6].[meF].T.[meA].[Ser(tBu)].[meL].D.[-pip]}$PEPTIDE645,PEPTIDE645,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"64","HeavyAtomMolWt":"824.552","ID":"645","Ipc":"1.49e+46","Kappa1":"10.85046931","Kappa2":"24.26193006","Kappa3":"15.55895668","LabuteASA":"482.8947932","MDCK":"","MaxAbsEStateIndex":"16.89111536","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"16.89111536","MaxPartialCharge":"0.247752734","MinAbsEStateIndex":"1.861488577","MinAbsPartialCharge":"0.247752734","MinEStateIndex":"-7.5177929","MinPartialCharge":"-0.390716755","MolLogP":"1.0812","MolMR":"240.0459","MolWt":"899.144","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"358","Original_Name_in_Source_Literature":"DP-680","PAMPA":"-4.82","PC1":"0.310820175","PC2":"0.971750249","PEOE_VSA1":"50.27465986","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"77.58149427","PEOE_VSA8":"136.9022156","PEOE_VSA9":"43.80359877","PSA":"","Permeability":"-4.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CCCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N1C","SMR_VSA1":"148.3905938","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"5.893957685","SMR_VSA5":"146.7350677","SMR_VSA6":"53.9528719","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Mono6', 'meF', 'T', 'meA', 'Ser(tBu)', 'meL', 'D', '-pip']","Sequence_LogP":"[0.5270999999999999, 1.3581999999999996, -0.1918000000000002, 0.1353999999999999, 0.5883999999999996, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 20.31, 38.33, 20.31, 38.33, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.0382899","SlogP_VSA3":"49.46608533","SlogP_VSA4":"5.893957685","SlogP_VSA5":"194.0902696","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"645","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"651.6592936","VSA_EState10":"0.0","VSA_EState2":"117.6589416","VSA_EState3":"-5.036670152","VSA_EState4":"-8.906908302","VSA_EState5":"-43.91990512","VSA_EState6":"-53.70714166","VSA_EState7":"-55.3207872","VSA_EState8":"-90.09348945","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.291287275"},"row_index":12,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.01e-16","BCUT2D_CHGLO":"-2.758197607","BCUT2D_LOGPHI":"-2.39e-16","BCUT2D_LOGPLOW":"-2.892107558","BCUT2D_MRHI":"-1.12e-16","BCUT2D_MRLOW":"-1.135159778","BCUT2D_MWHI":"4.8e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.945685693","BertzCT":"5151.8277","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"119.6159195","Chi0n":"112.1601917","Chi0v":"32.16019167","Chi1":"63.02289089","Chi1n":"55.94099743","Chi1v":"16.19110835","Chi2n":"10.97016719","Chi2v":"10.97016719","Chi3n":"6.310739054","Chi3v":"6.310739054","Chi4n":"3.662340697","Chi4v":"3.662340697","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"349.1626435","EState_VSA10":"27.53842169","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"82.30595447","ExactMolWt":"940.5997408","FpDensityMorgan1":"0.820895522","FpDensityMorgan2":"1.447761194","FpDensityMorgan3":"2.029850746","FractionCSP3":"0.714285714","H2O_3DPSA":"163.0","HELM":"PEPTIDE646{[Mono6].[meF].T.[meL].[Ser(tBu)].[meL].D.[-pip]}$PEPTIDE646,PEPTIDE646,1:R1-7:R3$$$","HELM_URL":"PEPTIDE646{[Mono6].[meF].T.[meL].[Ser(tBu)].[meL].D.[-pip]}$PEPTIDE646,PEPTIDE646,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"67","HeavyAtomMolWt":"860.585","ID":"646","Ipc":"7.75e+50","Kappa1":"11.08673448","Kappa2":"25.87259049","Kappa3":"17.17848223","LabuteASA":"510.4194426","MDCK":"","MaxAbsEStateIndex":"17.23637577","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"17.23637577","MaxPartialCharge":"0.247762798","MinAbsEStateIndex":"1.931592035","MinAbsPartialCharge":"0.247762798","MinEStateIndex":"-7.719391779","MinPartialCharge":"-0.390716755","MolLogP":"2.1074","MolMR":"253.8269","MolWt":"941.225","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"376","Original_Name_in_Source_Literature":"DP-681","PAMPA":"-4.55","PC1":"-0.846711468","PC2":"1.076927952","PEOE_VSA1":"50.27465986","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"82.99648474","PEOE_VSA8":"145.1267669","PEOE_VSA9":"43.80359877","PSA":"","Permeability":"-4.55","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CCCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N1C","SMR_VSA1":"156.6151451","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"11.78791537","SMR_VSA5":"159.9598847","SMR_VSA6":"53.9528719","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Mono6', 'meF', 'T', 'meL', 'Ser(tBu)', 'meL', 'D', '-pip']","Sequence_LogP":"[0.5270999999999999, 1.3581999999999996, -0.1918000000000002, 1.1616, 0.5883999999999996, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 20.31, 38.33, 20.31, 38.33, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.0382899","SlogP_VSA3":"49.46608533","SlogP_VSA4":"11.78791537","SlogP_VSA5":"215.5396379","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"646","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"710.6397228","VSA_EState10":"0.0","VSA_EState2":"119.546804","VSA_EState3":"-5.545115888","VSA_EState4":"-9.18877499","VSA_EState5":"-52.07564323","VSA_EState6":"-55.94855156","VSA_EState7":"-63.5154608","VSA_EState8":"-97.82964701","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.268018609"},"row_index":13,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.85e-16","BCUT2D_CHGLO":"-2.757120988","BCUT2D_LOGPHI":"-2.2e-16","BCUT2D_LOGPLOW":"-2.891123943","BCUT2D_MRHI":"-1.2e-16","BCUT2D_MRLOW":"-1.13567473","BCUT2D_MWHI":"8.44e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.889965196","BertzCT":"5041.101468","CHCl3_3DPSA":"176.0","Caco2":"","Chi0":"117.1159195","Chi0n":"109.6601917","Chi0v":"31.66019167","Chi1":"61.81156602","Chi1n":"54.66460423","Chi1v":"15.96750155","Chi2n":"10.74656039","Chi2v":"10.74656039","Chi3n":"6.097390409","Chi3v":"6.097390409","Chi4n":"3.558617224","Chi4v":"3.558617224","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"342.5967203","EState_VSA10":"26.16766313","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"80.97627944","ExactMolWt":"926.5840907","FpDensityMorgan1":"0.848484848","FpDensityMorgan2":"1.515151515","FpDensityMorgan3":"2.151515152","FractionCSP3":"0.708333333","H2O_3DPSA":"174.0","HELM":"PEPTIDE680{[Mono6].T.[meL].L.[meF].[Ser(tBu)].D.[-pip]}$PEPTIDE680,PEPTIDE680,1:R1-7:R3$$$","HELM_URL":"PEPTIDE680{[Mono6].T.[meL].L.[meF].[Ser(tBu)].D.[-pip]}$PEPTIDE680,PEPTIDE680,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"66","HeavyAtomMolWt":"848.574","ID":"680","Ipc":"7.500000000000001e+49","Kappa1":"11.00649273","Kappa2":"25.71212842","Kappa3":"17.27893663","LabuteASA":"501.0926446","MDCK":"","MaxAbsEStateIndex":"17.22615305","MaxAbsPartialCharge":"0.390716764","MaxEStateIndex":"17.22615305","MaxPartialCharge":"0.247761678","MinAbsEStateIndex":"2.058163402","MinAbsPartialCharge":"0.247761678","MinEStateIndex":"-7.537362035","MinPartialCharge":"-0.390716764","MolLogP":"1.7652","MolMR":"249.1996","MolWt":"927.198","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"5","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"370","Original_Name_in_Source_Literature":"DP-715","PAMPA":"-4.62","PC1":"-0.741717745","PC2":"0.940427386","PEOE_VSA1":"50.68456348","PEOE_VSA10":"36.10735481","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"82.99648474","PEOE_VSA8":"134.0386644","PEOE_VSA9":"43.80359877","PSA":"","Permeability":"-4.62","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CCCN(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O","SMR_VSA1":"153.9147115","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"11.78791537","SMR_VSA5":"159.9598847","SMR_VSA6":"46.977045","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Mono6', 'T', 'meL', 'L', 'meF', 'Ser(tBu)', 'D', '-pip']","Sequence_LogP":"[0.5270999999999999, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.3581999999999996, 0.5883999999999996, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 38.33, 20.31, 29.1, 20.31, 38.33, 46.17, 3.24]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"168.1625533","SlogP_VSA3":"49.46608533","SlogP_VSA4":"11.78791537","SlogP_VSA5":"211.4273622","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"680","TPSA":"227.1","T_PAMPA":"","VSA_EState1":"690.7265972","VSA_EState10":"0.0","VSA_EState2":"121.38818","VSA_EState3":"-8.226000283","VSA_EState4":"-9.267169762","VSA_EState5":"-51.1046008","VSA_EState6":"-56.06104775","VSA_EState7":"-62.78572722","VSA_EState8":"-89.83689796","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.228678801"},"row_index":14,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.27e-16","BCUT2D_CHGLO":"-2.757230328","BCUT2D_LOGPHI":"-2.47e-16","BCUT2D_LOGPLOW":"-2.89415625","BCUT2D_MRHI":"-8.62e-17","BCUT2D_MRLOW":"-1.134964168","BCUT2D_MWHI":"1.04e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.850733891","BertzCT":"5041.101468","CHCl3_3DPSA":"189.0","Caco2":"","Chi0":"117.1159195","Chi0n":"109.6601917","Chi0v":"31.66019167","Chi1":"61.81156602","Chi1n":"54.66460423","Chi1v":"15.96750155","Chi2n":"10.74656039","Chi2v":"10.74656039","Chi3n":"6.097390409","Chi3v":"6.097390409","Chi4n":"3.558617224","Chi4v":"3.558617224","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"342.5967203","EState_VSA10":"27.53842169","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"79.60552088","ExactMolWt":"926.5840907","FpDensityMorgan1":"0.848484848","FpDensityMorgan2":"1.53030303","FpDensityMorgan3":"2.166666667","FractionCSP3":"0.708333333","H2O_3DPSA":"172.0","HELM":"PEPTIDE681{[Mono6].L.[Ser(tBu)].[meL].T.[meF].D.[-pip]}$PEPTIDE681,PEPTIDE681,1:R1-7:R3$$$","HELM_URL":"PEPTIDE681{[Mono6].L.[Ser(tBu)].[meL].T.[meF].D.[-pip]}$PEPTIDE681,PEPTIDE681,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"66","HeavyAtomMolWt":"848.574","ID":"681","Ipc":"1.23e+49","Kappa1":"11.00649273","Kappa2":"25.71212842","Kappa3":"17.27893663","LabuteASA":"501.0926446","MDCK":"","MaxAbsEStateIndex":"16.99040611","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"16.99040611","MaxPartialCharge":"0.247773756","MinAbsEStateIndex":"1.994220848","MinAbsPartialCharge":"0.247773756","MinEStateIndex":"-7.592854582","MinPartialCharge":"-0.390716755","MolLogP":"1.7652","MolMR":"249.1996","MolWt":"927.198","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"5","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"370","Original_Name_in_Source_Literature":"DP-716","PAMPA":"-4.68","PC1":"-0.675989091","PC2":"0.940087239","PEOE_VSA1":"50.68456348","PEOE_VSA10":"36.10735481","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"82.99648474","PEOE_VSA8":"134.0386644","PEOE_VSA9":"43.80359877","PSA":"","Permeability":"-4.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)CCCN(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COC(C)(C)C)NC1=O","SMR_VSA1":"153.9147115","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"11.78791537","SMR_VSA5":"159.9598847","SMR_VSA6":"46.977045","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Mono6', 'L', 'Ser(tBu)', 'meL', 'T', 'meF', 'D', '-pip']","Sequence_LogP":"[0.5270999999999999, 0.8193999999999995, 0.5883999999999996, 1.1616, -0.1918000000000002, 1.3581999999999996, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 29.1, 38.33, 20.31, 38.33, 20.31, 46.17, 3.24]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"168.1625533","SlogP_VSA3":"49.46608533","SlogP_VSA4":"11.78791537","SlogP_VSA5":"211.4273622","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"681","TPSA":"227.1","T_PAMPA":"","VSA_EState1":"689.9036375","VSA_EState10":"0.0","VSA_EState2":"121.3465905","VSA_EState3":"-8.113072593","VSA_EState4":"-9.161153849","VSA_EState5":"-50.90903864","VSA_EState6":"-55.58219294","VSA_EState7":"-62.741936","VSA_EState8":"-89.90950057","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.228678801"},"row_index":15,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.39e-16","BCUT2D_CHGLO":"-2.757529364","BCUT2D_LOGPHI":"-2.12e-16","BCUT2D_LOGPLOW":"-2.891623842","BCUT2D_MRHI":"-6.56e-17","BCUT2D_MRLOW":"-1.135179091","BCUT2D_MWHI":"1.14e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.928913318","BertzCT":"4919.675027","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"114.6159195","Chi0n":"107.1601917","Chi0v":"31.16019167","Chi1":"60.52289089","Chi1n":"53.44099743","Chi1v":"15.69110835","Chi2n":"10.72016719","Chi2v":"10.72016719","Chi3n":"6.181048165","Chi3v":"6.181048165","Chi4n":"3.614763627","Chi4v":"3.614763627","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"336.4167937","EState_VSA10":"28.90918025","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"75.45216169","ExactMolWt":"912.5684406","FpDensityMorgan1":"0.846153846","FpDensityMorgan2":"1.492307692","FpDensityMorgan3":"2.092307692","FractionCSP3":"0.70212766","H2O_3DPSA":"159.0","HELM":"PEPTIDE682{[meL].T.[meL].[Sar].[meF].[Ser(tBu)].D.[-pip]}$PEPTIDE682,PEPTIDE682,1:R1-7:R3$$$","HELM_URL":"PEPTIDE682{[meL].T.[meL].[Sar].[meF].[Ser(tBu)].D.[-pip]}$PEPTIDE682,PEPTIDE682,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"65","HeavyAtomMolWt":"836.563","ID":"682","Ipc":"1.51e+48","Kappa1":"10.92770292","Kappa2":"24.43166353","Kappa3":"16.07992682","LabuteASA":"492.0696764","MDCK":"","MaxAbsEStateIndex":"16.81674765","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"16.81674765","MaxPartialCharge":"0.247762916","MinAbsEStateIndex":"1.973682873","MinAbsPartialCharge":"0.247762916","MinEStateIndex":"-7.471689668","MinPartialCharge":"-0.390716755","MolLogP":"1.3272","MolMR":"244.5929","MolWt":"913.171","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"364","Original_Name_in_Source_Literature":"DP-717","PAMPA":"-4.68","PC1":"-0.330270946","PC2":"1.150048107","PEOE_VSA1":"50.27465986","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"76.62355984","PEOE_VSA8":"124.032431","PEOE_VSA9":"53.04197557","PSA":"","Permeability":"-4.68","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N1C","SMR_VSA1":"151.1321109","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"11.78791537","SMR_VSA5":"147.2140349","SMR_VSA6":"53.9528719","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meL', 'T', 'meL', 'Sar', 'meF', 'Ser(tBu)', 'D', '-pip']","Sequence_LogP":"[1.1616, -0.1918000000000002, 1.1616, -0.2531000000000001, 1.3581999999999996, 0.5883999999999996, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 38.33, 20.31, 20.31, 20.31, 38.33, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.0382899","SlogP_VSA3":"49.46608533","SlogP_VSA4":"11.78791537","SlogP_VSA5":"197.3107539","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"682","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"672.8756338","VSA_EState10":"0.0","VSA_EState2":"119.4170408","VSA_EState3":"-5.365107614","VSA_EState4":"-9.087025741","VSA_EState5":"-51.50787392","VSA_EState6":"-55.62438159","VSA_EState7":"-50.33521624","VSA_EState8":"-96.78973623","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.264164633"},"row_index":16,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.28e-16","BCUT2D_CHGLO":"-2.756922705","BCUT2D_LOGPHI":"-1.97e-16","BCUT2D_LOGPLOW":"-2.905117047","BCUT2D_MRHI":"-8.39e-17","BCUT2D_MRLOW":"-1.134974577","BCUT2D_MWHI":"9.17e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.843162279","BertzCT":"4809.59335","CHCl3_3DPSA":"168.0","Caco2":"","Chi0":"112.1159195","Chi0n":"104.6601917","Chi0v":"30.66019167","Chi1":"59.31156602","Chi1n":"52.16460423","Chi1v":"15.46750155","Chi2n":"10.49656039","Chi2v":"10.49656039","Chi3n":"5.967699521","Chi3v":"5.967699521","Chi4n":"3.511040154","Chi4v":"3.511040154","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"329.8508705","EState_VSA10":"30.32102232","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"71.33988602","ExactMolWt":"898.5527906","FpDensityMorgan1":"0.875","FpDensityMorgan2":"1.578125","FpDensityMorgan3":"2.203125","FractionCSP3":"0.695652174","H2O_3DPSA":"165.0","HELM":"PEPTIDE683{L.[Sar].[meL].[meF].T.[Ser(tBu)].D.[-pip]}$PEPTIDE683,PEPTIDE683,1:R1-7:R3$$$","HELM_URL":"PEPTIDE683{L.[Sar].[meL].[meF].T.[Ser(tBu)].D.[-pip]}$PEPTIDE683,PEPTIDE683,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"64","HeavyAtomMolWt":"824.552","ID":"683","Ipc":"9.76e+45","Kappa1":"10.85046931","Kappa2":"24.26193006","Kappa3":"16.15789962","LabuteASA":"482.7428784","MDCK":"","MaxAbsEStateIndex":"16.95461997","MaxAbsPartialCharge":"0.390716897","MaxEStateIndex":"16.95461997","MaxPartialCharge":"0.245486434","MinAbsEStateIndex":"1.970276596","MinAbsPartialCharge":"0.245486434","MinEStateIndex":"-7.344803362","MinPartialCharge":"-0.390716897","MolLogP":"0.985","MolMR":"239.9656","MolWt":"899.144","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"5","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"358","Original_Name_in_Source_Literature":"DP-718","PAMPA":"-4.77","PC1":"-0.343897573","PC2":"1.024603709","PEOE_VSA1":"50.68456348","PEOE_VSA10":"36.10735481","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"76.62355984","PEOE_VSA8":"112.9443284","PEOE_VSA9":"53.04197557","PSA":"","Permeability":"-4.77","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O","SMR_VSA1":"148.4316773","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"11.78791537","SMR_VSA5":"147.2140349","SMR_VSA6":"46.977045","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Sar', 'meL', 'meF', 'T', 'Ser(tBu)', 'D', '-pip']","Sequence_LogP":"[0.8193999999999995, -0.2531000000000001, 1.1616, 1.3581999999999996, -0.1918000000000002, 0.5883999999999996, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 20.31, 20.31, 38.33, 38.33, 46.17, 3.24]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"168.1625533","SlogP_VSA3":"49.46608533","SlogP_VSA4":"11.78791537","SlogP_VSA5":"193.1984782","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"683","TPSA":"227.1","T_PAMPA":"","VSA_EState1":"652.5688207","VSA_EState10":"0.0","VSA_EState2":"121.0499167","VSA_EState3":"-7.972402738","VSA_EState4":"-9.052581881","VSA_EState5":"-50.5200577","VSA_EState6":"-54.86439836","VSA_EState7":"-49.46780774","VSA_EState8":"-89.40815561","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.223917359"},"row_index":17,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.37e-16","BCUT2D_CHGLO":"-2.757236734","BCUT2D_LOGPHI":"-2.6e-16","BCUT2D_LOGPLOW":"-2.884686035","BCUT2D_MRHI":"-1.08e-16","BCUT2D_MRLOW":"-1.136024614","BCUT2D_MWHI":"8.84e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.917971515","BertzCT":"4693.270732","CHCl3_3DPSA":"147.0","Caco2":"","Chi0":"108.9088127","Chi0n":"101.7519434","Chi0v":"29.75194338","Chi1":"57.56578411","Chi1n":"50.78274914","Chi1v":"15.03286006","Chi2n":"10.20985682","Chi2v":"10.20985682","Chi3n":"6.117052836","Chi3v":"6.117052836","Chi4n":"3.639188186","Chi4v":"3.639188186","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"323.2988233","EState_VSA10":"21.97322042","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"76.90508729","ExactMolWt":"868.5422259","FpDensityMorgan1":"0.790322581","FpDensityMorgan2":"1.387096774","FpDensityMorgan3":"1.935483871","FractionCSP3":"0.688888889","H2O_3DPSA":"146.0","HELM":"PEPTIDE684{V.[Sar].T.[meL].[meL].[meF].D.[-pip]}$PEPTIDE684,PEPTIDE684,1:R1-7:R3$$$","HELM_URL":"PEPTIDE684{V.[Sar].T.[meL].[meL].[meF].D.[-pip]}$PEPTIDE684,PEPTIDE684,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"62","HeavyAtomMolWt":"796.542","ID":"684","Ipc":"4.54e+44","Kappa1":"10.3924445","Kappa2":"23.4032008","Kappa3":"13.97752185","LabuteASA":"468.6063649","MDCK":"","MaxAbsEStateIndex":"17.35073212","MaxAbsPartialCharge":"0.390716756","MaxEStateIndex":"17.35073212","MaxPartialCharge":"0.247762761","MinAbsEStateIndex":"2.015980413","MinAbsPartialCharge":"0.247762761","MinEStateIndex":"-7.678557456","MinPartialCharge":"-0.390716756","MolLogP":"1.1681","MolMR":"233.7259","MolWt":"869.118","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"4","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"346","Original_Name_in_Source_Literature":"DP-719","PAMPA":"-4.59","PC1":"0.005318424","PC2":"0.884706227","PEOE_VSA1":"45.53779691","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"61.96184117","PEOE_VSA8":"121.2909139","PEOE_VSA9":"38.1404224","PSA":"","Permeability":"-4.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C","SMR_VSA1":"140.9122137","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"17.68187306","SMR_VSA5":"134.761092","SMR_VSA6":"47.39388665","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['V', 'Sar', 'T', 'meL', 'meL', 'meF', 'D', '-pip']","Sequence_LogP":"[0.4292999999999995, -0.2531000000000001, -0.1918000000000002, 1.1616, 1.1616, 1.3581999999999996, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 38.33, 20.31, 20.31, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"167.8782538","SlogP_VSA3":"44.72922237","SlogP_VSA4":"17.68187306","SlogP_VSA5":"184.9758275","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"684","TPSA":"209.08","T_PAMPA":"","VSA_EState1":"634.5816653","VSA_EState10":"0.0","VSA_EState2":"118.2873557","VSA_EState3":"-4.821396852","VSA_EState4":"-3.083197781","VSA_EState5":"-57.41703425","VSA_EState6":"-55.64916352","VSA_EState7":"-49.96084111","VSA_EState8":"-84.35405419","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.280644605"},"row_index":18,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.44e-16","BCUT2D_CHGLO":"-2.757497827","BCUT2D_LOGPHI":"-1.53e-16","BCUT2D_LOGPLOW":"-2.898941953","BCUT2D_MRHI":"-1.08e-16","BCUT2D_MRLOW":"-1.13495526","BCUT2D_MWHI":"1.26e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.78785756","BertzCT":"4583.950147","CHCl3_3DPSA":"174.0","Caco2":"","Chi0":"106.4088127","Chi0n":"99.25194338","Chi0v":"29.25194338","Chi1":"56.35445924","Chi1n":"49.50635593","Chi1v":"14.80925326","Chi2n":"9.986250026","Chi2v":"9.986250026","Chi3n":"5.903704192","Chi3v":"5.903704192","Chi4n":"3.482513864","Chi4v":"3.482513864","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"316.7329","EState_VSA10":"28.95026377","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"67.22761035","ExactMolWt":"854.5265758","FpDensityMorgan1":"0.836065574","FpDensityMorgan2":"1.540983607","FpDensityMorgan3":"2.163934426","FractionCSP3":"0.681818182","H2O_3DPSA":"176.0","HELM":"PEPTIDE685{V.[meF].[Sar].[meL].T.L.D.[-pip]}$PEPTIDE685,PEPTIDE685,1:R1-7:R3$$$","HELM_URL":"PEPTIDE685{V.[meF].[Sar].[meL].T.L.D.[-pip]}$PEPTIDE685,PEPTIDE685,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"61","HeavyAtomMolWt":"784.531","ID":"685","Ipc":"9.409999999999999e+41","Kappa1":"10.3154239","Kappa2":"23.23712944","Kappa3":"14.5307557","LabuteASA":"459.2795669","MDCK":"","MaxAbsEStateIndex":"16.69413322","MaxAbsPartialCharge":"0.390716897","MaxEStateIndex":"16.69413322","MaxPartialCharge":"0.245419195","MinAbsEStateIndex":"1.911041061","MinAbsPartialCharge":"0.245419195","MinEStateIndex":"-7.183844709","MinPartialCharge":"-0.390716897","MolLogP":"0.8259","MolMR":"229.0986","MolWt":"855.091","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"5","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"340","Original_Name_in_Source_Literature":"DP-720","PAMPA":"-4.8","PC1":"0.420752184","PC2":"0.786600135","PEOE_VSA1":"45.94770053","PEOE_VSA10":"36.10735481","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"61.96184117","PEOE_VSA8":"110.2028113","PEOE_VSA9":"38.1404224","PSA":"","Permeability":"-4.8","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC1=O","SMR_VSA1":"138.2117801","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"17.68187306","SMR_VSA5":"134.761092","SMR_VSA6":"40.41805975","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['V', 'meF', 'Sar', 'meL', 'T', 'L', 'D', '-pip']","Sequence_LogP":"[0.4292999999999995, 1.3581999999999996, -0.2531000000000001, 1.1616, -0.1918000000000002, 0.8193999999999995, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 20.31, 20.31, 38.33, 29.1, 46.17, 3.24]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"156.0025172","SlogP_VSA3":"44.72922237","SlogP_VSA4":"17.68187306","SlogP_VSA5":"180.8635519","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"685","TPSA":"217.87","T_PAMPA":"","VSA_EState1":"612.7362498","VSA_EState10":"0.0","VSA_EState2":"120.3963092","VSA_EState3":"-7.883176452","VSA_EState4":"-2.904604434","VSA_EState5":"-56.33282546","VSA_EState6":"-53.91144614","VSA_EState7":"-48.955748","VSA_EState8":"-76.81142519","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.237471336"},"row_index":19,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.88e-16","BCUT2D_CHGLO":"-2.758150106","BCUT2D_LOGPHI":"-2.57e-16","BCUT2D_LOGPLOW":"-2.889631497","BCUT2D_MRHI":"-9.57e-17","BCUT2D_MRLOW":"-1.136010489","BCUT2D_MWHI":"5.94e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.985125263","BertzCT":"4922.433881","CHCl3_3DPSA":"143.0","Caco2":"","Chi0":"113.9088127","Chi0n":"106.7519434","Chi0v":"30.75194338","Chi1":"60.06578411","Chi1n":"53.28274914","Chi1v":"15.53286006","Chi2n":"10.57166022","Chi2v":"10.57166022","Chi3n":"6.342387271","Chi3v":"6.342387271","Chi4n":"3.78284699","Chi4v":"3.78284699","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"336.0446731","EState_VSA10":"27.49733817","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"76.86400377","ExactMolWt":"896.573526","FpDensityMorgan1":"0.75","FpDensityMorgan2":"1.28125","FpDensityMorgan3":"1.8125","FractionCSP3":"0.70212766","H2O_3DPSA":"154.0","HELM":"PEPTIDE686{[dA].[meF].[meL].T.[meL].[meL].D.[-pip]}$PEPTIDE686,PEPTIDE686,1:R1-7:R3$$$","HELM_URL":"PEPTIDE686{[dA].[meF].[meL].T.[meL].[meL].D.[-pip]}$PEPTIDE686,PEPTIDE686,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"64","HeavyAtomMolWt":"820.564","ID":"686","Ipc":"2.39e+47","Kappa1":"10.55131202","Kappa2":"24.29072593","Kappa3":"14.47724966","LabuteASA":"486.9561311","MDCK":"","MaxAbsEStateIndex":"17.22293922","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"17.22293922","MaxPartialCharge":"0.247762917","MinAbsEStateIndex":"1.978911348","MinAbsPartialCharge":"0.247762917","MinEStateIndex":"-7.73258436","MinPartialCharge":"-0.390716755","MolLogP":"1.9467","MolMR":"242.9379","MolWt":"897.172","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"4","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"358","Original_Name_in_Source_Literature":"DP-721","PAMPA":"-4.31","PC1":"-0.592593374","PC2":"0.822330503","PEOE_VSA1":"45.53779691","PEOE_VSA10":"42.12524728","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"75.18665819","PEOE_VSA8":"128.1447067","PEOE_VSA9":"30.27280416","PSA":"","Permeability":"-4.31","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C","SMR_VSA1":"146.3952479","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"17.68187306","SMR_VSA5":"154.0038015","SMR_VSA6":"40.89702697","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dA', 'meF', 'meL', 'T', 'meL', 'meL', 'D', '-pip']","Sequence_LogP":"[-0.2068000000000003, 1.3581999999999996, 1.1616, -0.1918000000000002, 1.1616, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 20.31, 38.33, 20.31, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"167.3992866","SlogP_VSA3":"44.72922237","SlogP_VSA4":"17.68187306","SlogP_VSA5":"203.6836788","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"686","TPSA":"209.08","T_PAMPA":"","VSA_EState1":"673.0385891","VSA_EState10":"0.0","VSA_EState2":"119.7541183","VSA_EState3":"-5.240421566","VSA_EState4":"-3.010811755","VSA_EState5":"-58.61315845","VSA_EState6":"-63.30001234","VSA_EState7":"-57.50365287","VSA_EState8":"-85.04131704","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.270416565"},"row_index":20,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.28e-16","BCUT2D_CHGLO":"-2.758969071","BCUT2D_LOGPHI":"-2.54e-16","BCUT2D_LOGPLOW":"-2.896632255","BCUT2D_MRHI":"-1.29e-16","BCUT2D_MRLOW":"-1.135767282","BCUT2D_MWHI":"6.99e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"4.154915664","BertzCT":"5253.371563","CHCl3_3DPSA":"136.0","Caco2":"","Chi0":"121.4088127","Chi0n":"114.2519434","Chi0v":"32.25194338","Chi1":"63.81578411","Chi1n":"57.03274914","Chi1v":"16.28286006","Chi2n":"11.07166022","Chi2v":"11.07166022","Chi3n":"6.585788971","Chi3v":"6.585788971","Chi4n":"3.957665907","Chi4v":"3.957665907","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"355.1634478","EState_VSA10":"34.39221447","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"78.1936788","ExactMolWt":"938.6204762","FpDensityMorgan1":"0.701492537","FpDensityMorgan2":"1.223880597","FpDensityMorgan3":"1.776119403","FractionCSP3":"0.72","H2O_3DPSA":"137.0","HELM":"PEPTIDE687{[meL].[meF].[meL].T.L.[meL].D.[-pip]}$PEPTIDE687,PEPTIDE687,1:R1-7:R3$$$","HELM_URL":"PEPTIDE687{[meL].[meF].[meL].T.L.[meL].D.[-pip]}$PEPTIDE687,PEPTIDE687,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"67","HeavyAtomMolWt":"856.597","ID":"687","Ipc":"1.01e+51","Kappa1":"10.80009105","Kappa2":"25.90162004","Kappa3":"16.0243465","LabuteASA":"514.4807805","MDCK":"","MaxAbsEStateIndex":"17.50794803","MaxAbsPartialCharge":"0.390716897","MaxEStateIndex":"17.50794803","MaxPartialCharge":"0.245632016","MinAbsEStateIndex":"2.099680794","MinAbsPartialCharge":"0.245632016","MinEStateIndex":"-7.777624207","MinPartialCharge":"-0.390716897","MolLogP":"2.9729","MolMR":"256.7189","MolWt":"939.253","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"4","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"376","Original_Name_in_Source_Literature":"DP-722","PAMPA":"-4.35","PC1":"-1.635131043","PC2":"0.925781474","PEOE_VSA1":"45.53779691","PEOE_VSA10":"42.12524728","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"85.02723048","PEOE_VSA7":"80.60164866","PEOE_VSA8":"136.369258","PEOE_VSA9":"30.27280416","PSA":"","Permeability":"-4.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C1=O","SMR_VSA1":"154.6197993","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"23.57583074","SMR_VSA5":"167.2286185","SMR_VSA6":"40.89702697","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meL', 'meF', 'meL', 'T', 'L', 'meL', 'D', '-pip']","Sequence_LogP":"[1.1616, 1.3581999999999996, 1.1616, -0.1918000000000002, 0.8193999999999995, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 20.31, 20.31, 38.33, 29.1, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"167.3992866","SlogP_VSA3":"44.72922237","SlogP_VSA4":"23.57583074","SlogP_VSA5":"225.1330471","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"687","TPSA":"209.08","T_PAMPA":"","VSA_EState1":"732.0649234","VSA_EState10":"0.0","VSA_EState2":"121.7838457","VSA_EState3":"-5.789925277","VSA_EState4":"-3.214815312","VSA_EState5":"-66.94728454","VSA_EState6":"-65.80343254","VSA_EState7":"-66.08083884","VSA_EState8":"-92.17913923","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.242722147"},"row_index":21,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.34e-16","BCUT2D_CHGLO":"-2.757526024","BCUT2D_LOGPHI":"-1.77e-16","BCUT2D_LOGPLOW":"-2.898240436","BCUT2D_MRHI":"-1.06e-16","BCUT2D_MRLOW":"-1.13504613","BCUT2D_MWHI":"1e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.827408305","BertzCT":"4698.780507","CHCl3_3DPSA":"174.0","Caco2":"","Chi0":"108.9088127","Chi0n":"101.7519434","Chi0v":"29.75194338","Chi1":"57.60445924","Chi1n":"50.75635593","Chi1v":"15.05925326","Chi2n":"10.11125003","Chi2v":"10.11125003","Chi3n":"5.910302492","Chi3v":"5.910302492","Chi4n":"3.519498345","Chi4v":"3.519498345","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"323.1058249","EState_VSA10":"30.32102232","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"68.59836891","ExactMolWt":"868.5422259","FpDensityMorgan1":"0.806451613","FpDensityMorgan2":"1.467741935","FpDensityMorgan3":"2.080645161","FractionCSP3":"0.688888889","H2O_3DPSA":"171.0","HELM":"PEPTIDE688{L.[meF].[Sar].[meL].T.L.D.[-pip]}$PEPTIDE688,PEPTIDE688,1:R1-7:R3$$$","HELM_URL":"PEPTIDE688{L.[meF].[Sar].[meL].T.L.D.[-pip]}$PEPTIDE688,PEPTIDE688,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"62","HeavyAtomMolWt":"796.542","ID":"688","Ipc":"2.21e+43","Kappa1":"10.3924445","Kappa2":"23.96413969","Kappa3":"15.08489222","LabuteASA":"468.45445","MDCK":"","MaxAbsEStateIndex":"16.83069785","MaxAbsPartialCharge":"0.390716897","MaxEStateIndex":"16.83069785","MaxPartialCharge":"0.245419195","MinAbsEStateIndex":"1.938848214","MinAbsPartialCharge":"0.245419195","MinEStateIndex":"-7.245184349","MinPartialCharge":"-0.390716897","MolLogP":"1.216","MolMR":"233.7156","MolWt":"869.118","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"5","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"346","Original_Name_in_Source_Literature":"DP-723","PAMPA":"-4.59","PC1":"0.043622743","PC2":"0.833692285","PEOE_VSA1":"45.94770053","PEOE_VSA10":"36.10735481","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"68.33476607","PEOE_VSA8":"112.9443284","PEOE_VSA9":"38.1404224","PSA":"","Permeability":"-4.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC1=O","SMR_VSA1":"140.9532972","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"17.68187306","SMR_VSA5":"141.1340169","SMR_VSA6":"40.41805975","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'meF', 'Sar', 'meL', 'T', 'L', 'D', '-pip']","Sequence_LogP":"[0.8193999999999995, 1.3581999999999996, -0.2531000000000001, 1.1616, -0.1918000000000002, 0.8193999999999995, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 20.31, 20.31, 38.33, 29.1, 46.17, 3.24]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"156.0025172","SlogP_VSA3":"44.72922237","SlogP_VSA4":"17.68187306","SlogP_VSA5":"189.9779939","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"688","TPSA":"217.87","T_PAMPA":"","VSA_EState1":"631.4735613","VSA_EState10":"0.0","VSA_EState2":"120.8296108","VSA_EState3":"-8.032404131","VSA_EState4":"-2.947148801","VSA_EState5":"-56.46841076","VSA_EState6":"-54.45036164","VSA_EState7":"-56.07359167","VSA_EState8":"-76.74792173","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.228224463"},"row_index":22,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.2e-16","BCUT2D_CHGLO":"-2.756930626","BCUT2D_LOGPHI":"-1.89e-16","BCUT2D_LOGPLOW":"-2.894450281","BCUT2D_MRHI":"-6.53e-17","BCUT2D_MRLOW":"-1.134122239","BCUT2D_MWHI":"1.06e-15","BCUT2D_MWLOW":"-0.249267613","BalabanJ":"3.822688661","BertzCT":"4694.333194","CHCl3_3DPSA":"186.0","Caco2":"","Chi0":"109.6159195","Chi0n":"102.1601917","Chi0v":"30.16019167","Chi1":"58.06156602","Chi1n":"50.91460423","Chi1v":"15.21750155","Chi2n":"10.37156039","Chi2v":"10.37156039","Chi3n":"5.96110122","Chi3v":"5.96110122","Chi4n":"3.502006522","Chi4v":"3.502006522","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"323.4779456","EState_VSA10":"24.79690458","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"74.12248666","ExactMolWt":"884.5371405","FpDensityMorgan1":"0.888888889","FpDensityMorgan2":"1.587301587","FpDensityMorgan3":"2.206349206","FractionCSP3":"0.688888889","H2O_3DPSA":"187.0","HELM":"PEPTIDE689{V.[meF].[meL].[Ser(tBu)].[Sar].T.D.[-pip]}$PEPTIDE689,PEPTIDE689,1:R1-7:R3$$$","HELM_URL":"PEPTIDE689{V.[meF].[meL].[Ser(tBu)].[Sar].T.D.[-pip]}$PEPTIDE689,PEPTIDE689,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"63","HeavyAtomMolWt":"812.541","ID":"689","Ipc":"4.51e+44","Kappa1":"10.77490638","Kappa2":"23.54487176","Kappa3":"15.5849703","LabuteASA":"473.5679953","MDCK":"","MaxAbsEStateIndex":"17.2079414","MaxAbsPartialCharge":"0.390716898","MaxEStateIndex":"17.2079414","MaxPartialCharge":"0.247266933","MinAbsEStateIndex":"2.001918999","MinAbsPartialCharge":"0.247266933","MinEStateIndex":"-7.468417696","MinPartialCharge":"-0.390716898","MolLogP":"0.5949","MolMR":"235.3486","MolWt":"885.117","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"5","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"352","Original_Name_in_Source_Literature":"DP-724","PAMPA":"-4.7","PC1":"-0.117876583","PC2":"0.996443511","PEOE_VSA1":"50.68456348","PEOE_VSA10":"36.10735481","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"70.25063494","PEOE_VSA8":"110.2028113","PEOE_VSA9":"53.04197557","PSA":"","Permeability":"-4.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C","SMR_VSA1":"145.6901602","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"11.78791537","SMR_VSA5":"140.84111","SMR_VSA6":"46.977045","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['V', 'meF', 'meL', 'Ser(tBu)', 'Sar', 'T', 'D', '-pip']","Sequence_LogP":"[0.4292999999999995, 1.3581999999999996, 1.1616, 0.5883999999999996, -0.2531000000000001, -0.1918000000000002, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 20.31, 38.33, 20.31, 38.33, 46.17, 3.24]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"168.1625533","SlogP_VSA3":"49.46608533","SlogP_VSA4":"11.78791537","SlogP_VSA5":"184.0840362","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"689","TPSA":"227.1","T_PAMPA":"","VSA_EState1":"634.8081811","VSA_EState10":"0.0","VSA_EState2":"120.4278496","VSA_EState3":"-7.697975627","VSA_EState4":"-9.083183313","VSA_EState5":"-50.60154594","VSA_EState6":"-54.90058738","VSA_EState7":"-42.34375061","VSA_EState8":"-89.52565454","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.232176598"},"row_index":23,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.55e-16","BCUT2D_CHGLO":"-2.758189584","BCUT2D_LOGPHI":"-2.94e-16","BCUT2D_LOGPLOW":"-2.895592725","BCUT2D_MRHI":"-1.53e-16","BCUT2D_MRLOW":"-1.13520338","BCUT2D_MWHI":"8.12e-17","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"5.263806674","BertzCT":"4743.065351","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"117.1518179","Chi0n":"110.1601917","Chi0v":"30.16019167","Chi1":"60.84746441","Chi1n":"54.69099743","Chi1v":"14.94110835","Chi2n":"10.33197059","Chi2v":"10.33197059","Chi3n":"5.8997843","Chi3v":"5.8997843","Chi4n":"3.408937949","Chi4v":"3.408937949","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"326.6119155","EState_VSA10":"27.53842169","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"82.30595447","ExactMolWt":"892.5997408","FpDensityMorgan1":"0.777777778","FpDensityMorgan2":"1.301587302","FpDensityMorgan3":"1.793650794","FractionCSP3":"0.822222222","H2O_3DPSA":"163.0","HELM":"PEPTIDE690{[Me_dA].[meL].T.[meL].[Ser(tBu)].[meL].D.[-pip]}$PEPTIDE690,PEPTIDE690,1:R1-7:R3$$$","HELM_URL":"PEPTIDE690{[Me_dA].[meL].T.[meL].[Ser(tBu)].[meL].D.[-pip]}$PEPTIDE690,PEPTIDE690,1:R1-7:R3$$$","HallKierAlpha":"-4.32","HeavyAtomCount":"63","HeavyAtomMolWt":"812.541","ID":"690","Ipc":"7.59e+47","Kappa1":"10.00626858","Kappa2":"24.10370773","Kappa3":"16.01172401","LabuteASA":"488.0922326","MDCK":"","MaxAbsEStateIndex":"17.15554919","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"17.15554919","MaxPartialCharge":"0.247762797","MinAbsEStateIndex":"2.404995683","MinAbsPartialCharge":"0.247762797","MinEStateIndex":"-7.734778848","MinPartialCharge":"-0.390716755","MolLogP":"1.5191","MolMR":"238.4969","MolWt":"893.181","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"360","Original_Name_in_Source_Literature":"DP-725","PAMPA":"-4.46","PC1":"-1.599605082","PC2":"-0.566255972","PEOE_VSA1":"50.27465986","PEOE_VSA10":"42.12524728","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"41.1113527","PEOE_VSA7":"90.17888305","PEOE_VSA8":"131.3670917","PEOE_VSA9":"38.32056454","PSA":"","Permeability":"-4.46","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N1C","SMR_VSA1":"156.6151451","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"17.68187306","SMR_VSA5":"173.7876037","SMR_VSA6":"47.45601221","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dA', 'meL', 'T', 'meL', 'Ser(tBu)', 'meL', 'D', '-pip']","Sequence_LogP":"[0.1353999999999999, 1.1616, -0.1918000000000002, 1.1616, 0.5883999999999996, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 20.31, 38.33, 20.31, 38.33, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"179.5593227","SlogP_VSA3":"43.09316043","SlogP_VSA4":"17.68187306","SlogP_VSA5":"224.1589379","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"690","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"705.6892502","VSA_EState10":"0.0","VSA_EState2":"119.3665292","VSA_EState3":"-5.908619272","VSA_EState4":"-6.281480178","VSA_EState5":"-59.75953977","VSA_EState6":"-52.60621582","VSA_EState7":"-51.66590968","VSA_EState8":"-110.2506813","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.248045953"},"row_index":24,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.18e-16","BCUT2D_CHGLO":"-2.758239981","BCUT2D_LOGPHI":"-3.48e-16","BCUT2D_LOGPLOW":"-2.888652266","BCUT2D_MRHI":"-1.86e-16","BCUT2D_MRLOW":"-1.135987843","BCUT2D_MWHI":"2.36e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"5.042030461","BertzCT":"4410.742218","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"108.9447111","Chi0n":"102.2519434","Chi0v":"28.25194338","Chi1":"56.67903276","Chi1n":"50.75635593","Chi1v":"14.05925326","Chi2n":"9.486250026","Chi2v":"9.486250026","Chi3n":"5.410302492","Chi3v":"5.410302492","Chi4n":"3.234949195","Chi4v":"3.234949195","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"306.9280218","EState_VSA10":"22.01430394","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"79.6466044","ExactMolWt":"834.5578759","FpDensityMorgan1":"0.728813559","FpDensityMorgan2":"1.271186441","FpDensityMorgan3":"1.796610169","FractionCSP3":"0.80952381","H2O_3DPSA":"181.0","HELM":"PEPTIDE691{L.[Sar].T.[meL].L.[meL].D.[-pip]}$PEPTIDE691,PEPTIDE691,1:R1-7:R3$$$","HELM_URL":"PEPTIDE691{L.[Sar].T.[meL].L.[meL].D.[-pip]}$PEPTIDE691,PEPTIDE691,1:R1-7:R3$$$","HallKierAlpha":"-4.28","HeavyAtomCount":"59","HeavyAtomMolWt":"760.509","ID":"691","Ipc":"8.44e+43","Kappa1":"9.384350428","Kappa2":"23.49374373","Kappa3":"15.68366858","LabuteASA":"455.3021232","MDCK":"","MaxAbsEStateIndex":"16.9653667","MaxAbsPartialCharge":"0.390716756","MaxEStateIndex":"16.9653667","MaxPartialCharge":"0.24776264","MinAbsEStateIndex":"2.331283599","MinAbsPartialCharge":"0.24776264","MinEStateIndex":"-7.615682206","MinPartialCharge":"-0.390716756","MolLogP":"1.0194","MolMR":"223.0246","MolWt":"835.101","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"9","NumHDonors":"5","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"336","Original_Name_in_Source_Literature":"DP-726","PAMPA":"-4.77","PC1":"-0.843060436","PC2":"-0.782202366","PEOE_VSA1":"45.94770053","PEOE_VSA10":"36.10735481","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"75.03819717","PEOE_VSA8":"116.1667134","PEOE_VSA9":"31.28662962","PSA":"","Permeability":"-4.77","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C1=O","SMR_VSA1":"143.6948144","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"23.57583074","SMR_VSA5":"154.8378011","SMR_VSA6":"40.41805975","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'Sar', 'T', 'meL', 'L', 'meL', 'D', '-pip']","Sequence_LogP":"[0.8193999999999995, -0.2531000000000001, -0.1918000000000002, 1.1616, 0.8193999999999995, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 38.33, 20.31, 29.1, 20.31, 46.17, 3.24]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"156.0025172","SlogP_VSA3":"38.35629747","SlogP_VSA4":"23.57583074","SlogP_VSA5":"207.2327686","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"691","TPSA":"217.87","T_PAMPA":"","VSA_EState1":"644.3486688","VSA_EState10":"0.0","VSA_EState2":"119.7328432","VSA_EState3":"-8.278057964","VSA_EState4":"0.0","VSA_EState5":"-63.98599689","VSA_EState6":"-43.96947785","VSA_EState7":"-57.32848805","VSA_EState8":"-89.18615789","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.212103445"},"row_index":25,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.08e-16","BCUT2D_CHGLO":"-2.75697686","BCUT2D_LOGPHI":"-3.1e-16","BCUT2D_LOGPLOW":"-2.894033256","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.136226463","BCUT2D_MWHI":"2.68e-16","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"4.966577715","BertzCT":"4296.891739","CHCl3_3DPSA":"155.0","Caco2":"","Chi0":"106.4447111","Chi0n":"99.75194338","Chi0v":"27.75194338","Chi1":"55.42903276","Chi1n":"49.50635593","Chi1v":"13.80925326","Chi2n":"9.361250026","Chi2v":"9.361250026","Chi3n":"5.403704192","Chi3v":"5.403704192","Chi4n":"3.197964713","Chi4v":"3.197964713","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"300.5550969","EState_VSA10":"21.97322042","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"76.94617081","ExactMolWt":"820.5422259","FpDensityMorgan1":"0.75862069","FpDensityMorgan2":"1.344827586","FpDensityMorgan3":"1.913793103","FractionCSP3":"0.804878049","H2O_3DPSA":"153.0","HELM":"PEPTIDE692{V.L.[meL].[meL].[Sar].T.D.[-pip]}$PEPTIDE692,PEPTIDE692,1:R1-7:R3$$$","HELM_URL":"PEPTIDE692{V.L.[meL].[meL].[Sar].T.D.[-pip]}$PEPTIDE692,PEPTIDE692,1:R1-7:R3$$$","HallKierAlpha":"-4.28","HeavyAtomCount":"58","HeavyAtomMolWt":"748.498","ID":"692","Ipc":"5.680000000000001e+42","Kappa1":"9.298148515","Kappa2":"22.75738009","Kappa3":"14.52150491","LabuteASA":"446.1272401","MDCK":"","MaxAbsEStateIndex":"16.94370957","MaxAbsPartialCharge":"0.390716898","MaxEStateIndex":"16.94370957","MaxPartialCharge":"0.245432013","MinAbsEStateIndex":"2.204558737","MinAbsPartialCharge":"0.245432013","MinEStateIndex":"-7.641611248","MinPartialCharge":"-0.390716898","MolLogP":"0.6293","MolMR":"218.4076","MolWt":"821.074","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"9","NumHDonors":"5","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"330","Original_Name_in_Source_Literature":"DP-727","PAMPA":"-4.8","PC1":"-0.495127364","PC2":"-0.798800372","PEOE_VSA1":"45.94770053","PEOE_VSA10":"36.10735481","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"68.66527227","PEOE_VSA8":"113.4251963","PEOE_VSA9":"31.28662962","PSA":"","Permeability":"-4.8","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O","SMR_VSA1":"140.9532972","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"23.57583074","SMR_VSA5":"148.4648762","SMR_VSA6":"40.41805975","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['V', 'L', 'meL', 'meL', 'Sar', 'T', 'D', '-pip']","Sequence_LogP":"[0.4292999999999995, 0.8193999999999995, 1.1616, 1.1616, -0.2531000000000001, -0.1918000000000002, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 20.31, 38.33, 46.17, 3.24]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"156.0025172","SlogP_VSA3":"38.35629747","SlogP_VSA4":"23.57583074","SlogP_VSA5":"198.1183266","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"692","TPSA":"217.87","T_PAMPA":"","VSA_EState1":"625.7542877","VSA_EState10":"0.0","VSA_EState2":"118.9749141","VSA_EState3":"-7.847356041","VSA_EState4":"0.0","VSA_EState5":"-63.8840991","VSA_EState6":"-43.47843111","VSA_EState7":"-49.8735704","VSA_EState8":"-89.56241186","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.220216287"},"row_index":26,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.69e-16","BCUT2D_CHGLO":"-2.757811117","BCUT2D_LOGPHI":"-2.61e-16","BCUT2D_LOGPLOW":"-2.889514804","BCUT2D_MRHI":"-1.08e-16","BCUT2D_MRLOW":"-1.135684808","BCUT2D_MWHI":"7.34e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.982236022","BertzCT":"4922.433881","CHCl3_3DPSA":"138.0","Caco2":"","Chi0":"113.9088127","Chi0n":"106.7519434","Chi0v":"30.75194338","Chi1":"60.06578411","Chi1n":"53.28274914","Chi1v":"15.53286006","Chi2n":"10.57166022","Chi2v":"10.57166022","Chi3n":"6.342387271","Chi3v":"6.342387271","Chi4n":"3.72989614","Chi4v":"3.72989614","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"336.0446731","EState_VSA10":"28.90918025","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"75.45216169","ExactMolWt":"896.573526","FpDensityMorgan1":"0.765625","FpDensityMorgan2":"1.375","FpDensityMorgan3":"1.96875","FractionCSP3":"0.70212766","H2O_3DPSA":"133.0","HELM":"PEPTIDE703{[meL].L.[meF].T.[meL].[meA].D.[-pip]}$PEPTIDE703,PEPTIDE703,1:R1-7:R3$$$","HELM_URL":"PEPTIDE703{[meL].L.[meF].T.[meL].[meA].D.[-pip]}$PEPTIDE703,PEPTIDE703,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"64","HeavyAtomMolWt":"820.564","ID":"703","Ipc":"3.48e+47","Kappa1":"10.55131202","Kappa2":"24.29072593","Kappa3":"14.47724966","LabuteASA":"486.9561311","MDCK":"","MaxAbsEStateIndex":"17.12104583","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"17.12104583","MaxPartialCharge":"0.247762919","MinAbsEStateIndex":"2.009337111","MinAbsPartialCharge":"0.247762919","MinEStateIndex":"-7.517597036","MinPartialCharge":"-0.390716755","MolLogP":"1.9467","MolMR":"242.9379","MolWt":"897.172","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"4","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"358","Original_Name_in_Source_Literature":"DP-738","PAMPA":"-4.66","PC1":"-0.421234","PC2":"0.815847749","PEOE_VSA1":"45.53779691","PEOE_VSA10":"42.12524728","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"75.18665819","PEOE_VSA8":"128.1447067","PEOE_VSA9":"30.27280416","PSA":"","Permeability":"-4.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O","SMR_VSA1":"146.3952479","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"17.68187306","SMR_VSA5":"154.0038015","SMR_VSA6":"40.89702697","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meL', 'L', 'meF', 'T', 'meL', 'meA', 'D', '-pip']","Sequence_LogP":"[1.1616, 0.8193999999999995, 1.3581999999999996, -0.1918000000000002, 1.1616, 0.1353999999999999, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 29.1, 20.31, 38.33, 20.31, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"167.3992866","SlogP_VSA3":"44.72922237","SlogP_VSA4":"17.68187306","SlogP_VSA5":"203.6836788","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"703","TPSA":"209.08","T_PAMPA":"","VSA_EState1":"672.3678371","VSA_EState10":"0.0","VSA_EState2":"119.9120624","VSA_EState3":"-5.328527625","VSA_EState4":"-3.05937629","VSA_EState5":"-58.42359692","VSA_EState6":"-63.35545431","VSA_EState7":"-57.41309858","VSA_EState8":"-84.61651249","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.270416565"},"row_index":27,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.25e-16","BCUT2D_CHGLO":"-2.757730743","BCUT2D_LOGPHI":"-2.1e-16","BCUT2D_LOGPLOW":"-2.89061028","BCUT2D_MRHI":"-5.65e-17","BCUT2D_MRLOW":"-1.135155815","BCUT2D_MWHI":"4.88e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.828018883","BertzCT":"4594.440372","CHCl3_3DPSA":"135.0","Caco2":"","Chi0":"106.4088127","Chi0n":"99.25194338","Chi0v":"29.25194338","Chi1":"56.31578411","Chi1n":"49.53274914","Chi1v":"14.78286006","Chi2n":"10.07166022","Chi2v":"10.07166022","Chi3n":"6.098985572","Chi3v":"6.098985572","Chi4n":"3.555077223","Chi4v":"3.555077223","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"316.9258984","EState_VSA10":"23.3850625","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"72.7517281","ExactMolWt":"854.5265758","FpDensityMorgan1":"0.803278689","FpDensityMorgan2":"1.409836066","FpDensityMorgan3":"1.967213115","FractionCSP3":"0.681818182","H2O_3DPSA":"133.0","HELM":"PEPTIDE704{[dA].[meA].[meF].[meL].T.[meL].D.[-pip]}$PEPTIDE704,PEPTIDE704,1:R1-7:R3$$$","HELM_URL":"PEPTIDE704{[dA].[meA].[meF].[meL].T.[meL].D.[-pip]}$PEPTIDE704,PEPTIDE704,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"61","HeavyAtomMolWt":"784.531","ID":"704","Ipc":"1.42e+43","Kappa1":"10.3154239","Kappa2":"22.68676694","Kappa3":"13.46406407","LabuteASA":"459.4314818","MDCK":"","MaxAbsEStateIndex":"16.99301727","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"16.99301727","MaxPartialCharge":"0.247762797","MinAbsEStateIndex":"1.936256201","MinAbsPartialCharge":"0.247762797","MinEStateIndex":"-7.414598207","MinPartialCharge":"-0.390716755","MolLogP":"0.9205","MolMR":"229.1569","MolWt":"855.091","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"4","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"340","Original_Name_in_Source_Literature":"DP-739","PAMPA":"-4.74","PC1":"0.463723783","PC2":"0.725808532","PEOE_VSA1":"45.53779691","PEOE_VSA10":"42.12524728","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"69.77166772","PEOE_VSA8":"119.9201553","PEOE_VSA9":"30.27280416","PSA":"","Permeability":"-4.74","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C","SMR_VSA1":"138.1706966","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"11.78791537","SMR_VSA5":"140.7789844","SMR_VSA6":"40.89702697","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dA', 'meA', 'meF', 'meL', 'T', 'meL', 'D', '-pip']","Sequence_LogP":"[-0.2068000000000003, 0.1353999999999999, 1.3581999999999996, 1.1616, -0.1918000000000002, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 20.31, 20.31, 38.33, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"167.3992866","SlogP_VSA3":"44.72922237","SlogP_VSA4":"11.78791537","SlogP_VSA5":"182.2343104","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"704","TPSA":"209.08","T_PAMPA":"","VSA_EState1":"614.5060731","VSA_EState10":"0.0","VSA_EState2":"118.0018285","VSA_EState3":"-4.914321534","VSA_EState4":"-2.959302559","VSA_EState5":"-50.31600449","VSA_EState6":"-61.16892554","VSA_EState7":"-49.38319833","VSA_EState8":"-77.43281574","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.292932057"},"row_index":28,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.92e-16","BCUT2D_CHGLO":"-2.757799491","BCUT2D_LOGPHI":"-2.54e-16","BCUT2D_LOGPLOW":"-2.89142548","BCUT2D_MRHI":"-9.23e-17","BCUT2D_MRLOW":"-1.135214559","BCUT2D_MWHI":"5.54e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.98536099","BertzCT":"4922.433881","CHCl3_3DPSA":"159.0","Caco2":"","Chi0":"113.9088127","Chi0n":"106.7519434","Chi0v":"30.75194338","Chi1":"60.06578411","Chi1n":"53.28274914","Chi1v":"15.53286006","Chi2n":"10.57166022","Chi2v":"10.57166022","Chi3n":"6.342387271","Chi3v":"6.342387271","Chi4n":"3.78284699","Chi4v":"3.78284699","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"336.0446731","EState_VSA10":"27.49733817","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"76.86400377","ExactMolWt":"896.573526","FpDensityMorgan1":"0.75","FpDensityMorgan2":"1.28125","FpDensityMorgan3":"1.828125","FractionCSP3":"0.70212766","H2O_3DPSA":"144.0","HELM":"PEPTIDE705{[dA].[meL].[meF].[meL].T.[meL].D.[-pip]}$PEPTIDE705,PEPTIDE705,1:R1-7:R3$$$","HELM_URL":"PEPTIDE705{[dA].[meL].[meF].[meL].T.[meL].D.[-pip]}$PEPTIDE705,PEPTIDE705,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"64","HeavyAtomMolWt":"820.564","ID":"705","Ipc":"6.67e+47","Kappa1":"10.55131202","Kappa2":"24.29072593","Kappa3":"14.47724966","LabuteASA":"486.9561311","MDCK":"","MaxAbsEStateIndex":"17.33827769","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"17.33827769","MaxPartialCharge":"0.247762797","MinAbsEStateIndex":"2.040968771","MinAbsPartialCharge":"0.247762797","MinEStateIndex":"-7.591752324","MinPartialCharge":"-0.390716755","MolLogP":"1.9467","MolMR":"242.9379","MolWt":"897.172","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"4","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"358","Original_Name_in_Source_Literature":"DP-740","PAMPA":"-4.51","PC1":"-0.609786504","PC2":"0.824877637","PEOE_VSA1":"45.53779691","PEOE_VSA10":"42.12524728","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"75.18665819","PEOE_VSA8":"128.1447067","PEOE_VSA9":"30.27280416","PSA":"","Permeability":"-4.51","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C","SMR_VSA1":"146.3952479","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"17.68187306","SMR_VSA5":"154.0038015","SMR_VSA6":"40.89702697","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dA', 'meL', 'meF', 'meL', 'T', 'meL', 'D', '-pip']","Sequence_LogP":"[-0.2068000000000003, 1.1616, 1.3581999999999996, 1.1616, -0.1918000000000002, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 20.31, 20.31, 38.33, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"167.3992866","SlogP_VSA3":"44.72922237","SlogP_VSA4":"17.68187306","SlogP_VSA5":"203.6836788","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"705","TPSA":"209.08","T_PAMPA":"","VSA_EState1":"673.0997157","VSA_EState10":"0.0","VSA_EState2":"119.7408562","VSA_EState3":"-5.258008521","VSA_EState4":"-3.131573007","VSA_EState5":"-58.44856597","VSA_EState6":"-63.70606811","VSA_EState7":"-57.39495167","VSA_EState8":"-84.81807129","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.270416565"},"row_index":29,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.48e-16","BCUT2D_CHGLO":"-2.757381029","BCUT2D_LOGPHI":"-1.91e-16","BCUT2D_LOGPLOW":"-2.88933234","BCUT2D_MRHI":"-6.9e-17","BCUT2D_MRLOW":"-1.13566549","BCUT2D_MWHI":"9.88e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.737869683","BertzCT":"4485.465941","CHCl3_3DPSA":"170.0","Caco2":"","Chi0":"103.9088127","Chi0n":"96.75194338","Chi0v":"28.75194338","Chi1":"55.10445924","Chi1n":"48.25635593","Chi1v":"14.55925326","Chi2n":"9.848053424","Chi2v":"9.848053424","Chi3n":"5.885636927","Chi3v":"5.885636927","Chi4n":"3.426353751","Chi4v":"3.426353751","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"310.3599751","EState_VSA10":"24.79690458","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"68.63945243","ExactMolWt":"840.5109258","FpDensityMorgan1":"0.833333333","FpDensityMorgan2":"1.5","FpDensityMorgan3":"2.116666667","FractionCSP3":"0.674418605","H2O_3DPSA":"171.0","HELM":"PEPTIDE706{[dA].[meF].T.[meA].[meL].L.D.[-pip]}$PEPTIDE706,PEPTIDE706,1:R1-7:R3$$$","HELM_URL":"PEPTIDE706{[dA].[meF].T.[meA].[meL].L.D.[-pip]}$PEPTIDE706,PEPTIDE706,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"60","HeavyAtomMolWt":"772.52","ID":"706","Ipc":"4.41e+40","Kappa1":"10.24017871","Kappa2":"22.51577483","Kappa3":"13.47781528","LabuteASA":"450.1046838","MDCK":"","MaxAbsEStateIndex":"16.53097329","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"16.53097329","MaxPartialCharge":"0.247752854","MinAbsEStateIndex":"1.854228865","MinAbsPartialCharge":"0.247752854","MinEStateIndex":"-7.323922779","MinPartialCharge":"-0.390716755","MolLogP":"0.5783","MolMR":"224.5296","MolWt":"841.064","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"5","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"DP-741","PAMPA":"-5.0","PC1":"0.762241627","PC2":"0.622437855","PEOE_VSA1":"45.94770053","PEOE_VSA10":"42.12524728","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"69.77166772","PEOE_VSA8":"108.8320528","PEOE_VSA9":"30.27280416","PSA":"","Permeability":"-5.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC1=O","SMR_VSA1":"135.470263","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"11.78791537","SMR_VSA5":"140.7789844","SMR_VSA6":"33.92120007","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dA', 'meF', 'T', 'meA', 'meL', 'L', 'D', '-pip']","Sequence_LogP":"[-0.2068000000000003, 1.3581999999999996, -0.1918000000000002, 0.1353999999999999, 1.1616, 0.8193999999999995, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 38.33, 20.31, 20.31, 29.1, 46.17, 3.24]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"155.52355","SlogP_VSA3":"44.72922237","SlogP_VSA4":"11.78791537","SlogP_VSA5":"178.1220348","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"706","TPSA":"217.87","T_PAMPA":"","VSA_EState1":"593.7509593","VSA_EState10":"0.0","VSA_EState2":"119.7319188","VSA_EState3":"-7.494502889","VSA_EState4":"-2.803307852","VSA_EState5":"-49.44472207","VSA_EState6":"-59.74004763","VSA_EState7":"-48.53676402","VSA_EState8":"-70.3802003","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.247159292"},"row_index":30,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.73e-16","BCUT2D_CHGLO":"-2.757198093","BCUT2D_LOGPHI":"-1.27e-16","BCUT2D_LOGPLOW":"-2.898477368","BCUT2D_MRHI":"-1.86e-17","BCUT2D_MRLOW":"-1.134951754","BCUT2D_MWHI":"1.44e-15","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.664817523","BertzCT":"4372.844545","CHCl3_3DPSA":"169.0","Caco2":"","Chi0":"101.4088127","Chi0n":"94.25194338","Chi0v":"28.25194338","Chi1":"53.85445924","Chi1n":"47.00635593","Chi1v":"14.30925326","Chi2n":"9.611250026","Chi2v":"9.611250026","Chi3n":"5.666900793","Chi3v":"5.666900793","Chi4n":"3.319679428","Chi4v":"3.319679428","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"303.9870502","EState_VSA10":"22.05538747","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"68.63945243","ExactMolWt":"826.4952757","FpDensityMorgan1":"0.881355932","FpDensityMorgan2":"1.593220339","FpDensityMorgan3":"2.220338983","FractionCSP3":"0.666666667","H2O_3DPSA":"189.0","HELM":"PEPTIDE707{[dA].[Sar].[meF].[meL].T.L.D.[-pip]}$PEPTIDE707,PEPTIDE707,1:R1-7:R3$$$","HELM_URL":"PEPTIDE707{[dA].[Sar].[meF].[meL].T.L.D.[-pip]}$PEPTIDE707,PEPTIDE707,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"59","HeavyAtomMolWt":"760.509","ID":"707","Ipc":"9.11e+39","Kappa1":"10.16685043","Kappa2":"22.34907432","Kappa3":"14.03324173","LabuteASA":"440.9298007","MDCK":"","MaxAbsEStateIndex":"16.73564988","MaxAbsPartialCharge":"0.390716897","MaxEStateIndex":"16.73564988","MaxPartialCharge":"0.245631814","MinAbsEStateIndex":"1.868715739","MinAbsPartialCharge":"0.245631814","MinEStateIndex":"-7.23505243","MinPartialCharge":"-0.390716897","MolLogP":"0.1898","MolMR":"219.9346","MolWt":"827.037","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"5","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"328","Original_Name_in_Source_Literature":"DP-742","PAMPA":"-4.82","PC1":"0.984881727","PC2":"0.691504973","PEOE_VSA1":"45.94770053","PEOE_VSA10":"36.10735481","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"62.9197756","PEOE_VSA8":"104.7197771","PEOE_VSA9":"38.1404224","PSA":"","Permeability":"-4.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC1=O","SMR_VSA1":"132.7287459","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"11.78791537","SMR_VSA5":"127.9091999","SMR_VSA6":"40.41805975","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dA', 'Sar', 'meF', 'meL', 'T', 'L', 'D', '-pip']","Sequence_LogP":"[-0.2068000000000003, -0.2531000000000001, 1.3581999999999996, 1.1616, -0.1918000000000002, 0.8193999999999995, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 20.31, 20.31, 38.33, 29.1, 46.17, 3.24]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"156.0025172","SlogP_VSA3":"44.72922237","SlogP_VSA4":"11.78791537","SlogP_VSA5":"168.5286255","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"707","TPSA":"217.87","T_PAMPA":"","VSA_EState1":"574.3179701","VSA_EState10":"0.0","VSA_EState2":"118.7109459","VSA_EState3":"-7.390783341","VSA_EState4":"-2.84645324","VSA_EState5":"-48.53319251","VSA_EState6":"-52.57885528","VSA_EState7":"-48.17136704","VSA_EState8":"-69.67493122","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.241522232"},"row_index":31,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.61e-16","BCUT2D_CHGLO":"-2.757883857","BCUT2D_LOGPHI":"-1.9e-16","BCUT2D_LOGPLOW":"-2.890106678","BCUT2D_MRHI":"-8.73e-17","BCUT2D_MRLOW":"-1.13520091","BCUT2D_MWHI":"6.68e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.9682945","BertzCT":"4919.675027","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"114.6159195","Chi0n":"107.1601917","Chi0v":"31.16019167","Chi1":"60.52289089","Chi1n":"53.44099743","Chi1v":"15.69110835","Chi2n":"10.72016719","Chi2v":"10.72016719","Chi3n":"6.181048165","Chi3v":"6.181048165","Chi4n":"3.642714476","Chi4v":"3.642714476","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"336.4167937","EState_VSA10":"26.12657961","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"78.23476232","ExactMolWt":"912.5684406","FpDensityMorgan1":"0.861538462","FpDensityMorgan2":"1.476923077","FpDensityMorgan3":"2.046153846","FractionCSP3":"0.70212766","H2O_3DPSA":"153.0","HELM":"PEPTIDE708{[Sar].T.[meL].[Ser(tBu)].[meF].[meL].D.[-pip]}$PEPTIDE708,PEPTIDE708,1:R1-7:R3$$$","HELM_URL":"PEPTIDE708{[Sar].T.[meL].[Ser(tBu)].[meF].[meL].D.[-pip]}$PEPTIDE708,PEPTIDE708,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"65","HeavyAtomMolWt":"836.563","ID":"708","Ipc":"1.6799999999999998e+47","Kappa1":"10.92770292","Kappa2":"24.43166353","Kappa3":"16.07992682","LabuteASA":"492.0696764","MDCK":"","MaxAbsEStateIndex":"17.45488585","MaxAbsPartialCharge":"0.390716756","MaxEStateIndex":"17.45488585","MaxPartialCharge":"0.24776264","MinAbsEStateIndex":"2.075551514","MinAbsPartialCharge":"0.24776264","MinEStateIndex":"-7.581918018","MinPartialCharge":"-0.390716756","MolLogP":"1.3272","MolMR":"244.5929","MolWt":"913.171","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"364","Original_Name_in_Source_Literature":"DP-743","PAMPA":"-4.8","PC1":"-0.580651522","PC2":"1.142727784","PEOE_VSA1":"50.27465986","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"76.62355984","PEOE_VSA8":"124.032431","PEOE_VSA9":"53.04197557","PSA":"","Permeability":"-4.8","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C","SMR_VSA1":"151.1321109","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"11.78791537","SMR_VSA5":"147.2140349","SMR_VSA6":"53.9528719","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Sar', 'T', 'meL', 'Ser(tBu)', 'meF', 'meL', 'D', '-pip']","Sequence_LogP":"[-0.2531000000000001, -0.1918000000000002, 1.1616, 0.5883999999999996, 1.3581999999999996, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 38.33, 20.31, 38.33, 20.31, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.0382899","SlogP_VSA3":"49.46608533","SlogP_VSA4":"11.78791537","SlogP_VSA5":"197.3107539","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"708","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"674.5108766","VSA_EState10":"0.0","VSA_EState2":"119.1881711","VSA_EState3":"-5.269520467","VSA_EState4":"-9.384789526","VSA_EState5":"-51.56687763","VSA_EState6":"-56.72440191","VSA_EState7":"-50.10434874","VSA_EState8":"-97.06577602","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.264164633"},"row_index":32,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.95e-16","BCUT2D_CHGLO":"-2.757181689","BCUT2D_LOGPHI":"-1.86e-16","BCUT2D_LOGPLOW":"-2.881395357","BCUT2D_MRHI":"-5.87e-17","BCUT2D_MRLOW":"-1.135673561","BCUT2D_MWHI":"1.06e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.782601137","BertzCT":"4481.465941","CHCl3_3DPSA":"158.0","Caco2":"","Chi0":"103.9088127","Chi0n":"96.75194338","Chi0v":"28.75194338","Chi1":"55.06578411","Chi1n":"48.28274914","Chi1v":"14.53286006","Chi2n":"9.834856823","Chi2v":"9.834856823","Chi3n":"5.880249437","Chi3v":"5.880249437","Chi4n":"3.395452051","Chi4v":"3.395452051","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"310.5529735","EState_VSA10":"22.01430394","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"71.38096954","ExactMolWt":"840.5109258","FpDensityMorgan1":"0.85","FpDensityMorgan2":"1.533333333","FpDensityMorgan3":"2.15","FractionCSP3":"0.674418605","H2O_3DPSA":"156.0","HELM":"PEPTIDE709{[meA].T.[Sar].[meL].L.[meF].D.[-pip]}$PEPTIDE709,PEPTIDE709,1:R1-7:R3$$$","HELM_URL":"PEPTIDE709{[meA].T.[Sar].[meL].L.[meF].D.[-pip]}$PEPTIDE709,PEPTIDE709,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"60","HeavyAtomMolWt":"772.52","ID":"709","Ipc":"9.96e+40","Kappa1":"10.24017871","Kappa2":"22.51577483","Kappa3":"13.47781528","LabuteASA":"450.2565987","MDCK":"","MaxAbsEStateIndex":"16.95709185","MaxAbsPartialCharge":"0.390716756","MaxEStateIndex":"16.95709185","MaxPartialCharge":"0.247548562","MinAbsEStateIndex":"1.955181221","MinAbsPartialCharge":"0.247548562","MinEStateIndex":"-7.328444493","MinPartialCharge":"-0.390716756","MolLogP":"0.532","MolMR":"224.5619","MolWt":"841.064","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"4","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"DP-744","PAMPA":"-4.92","PC1":"0.93063906","PC2":"0.83626135","PEOE_VSA1":"45.53779691","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"62.9197756","PEOE_VSA8":"115.8078797","PEOE_VSA9":"38.1404224","PSA":"","Permeability":"-4.92","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O","SMR_VSA1":"135.4291795","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"11.78791537","SMR_VSA5":"127.9091999","SMR_VSA6":"47.39388665","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meA', 'T', 'Sar', 'meL', 'L', 'meF', 'D', '-pip']","Sequence_LogP":"[0.1353999999999999, -0.1918000000000002, -0.2531000000000001, 1.1616, 0.8193999999999995, 1.3581999999999996, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"167.8782538","SlogP_VSA3":"44.72922237","SlogP_VSA4":"11.78791537","SlogP_VSA5":"172.6409012","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"709","TPSA":"209.08","T_PAMPA":"","VSA_EState1":"594.3831903","VSA_EState10":"0.0","VSA_EState2":"117.1817202","VSA_EState3":"-4.833456973","VSA_EState4":"-2.986457427","VSA_EState5":"-49.4443679","VSA_EState6":"-53.72221568","VSA_EState7":"-48.80559669","VSA_EState8":"-76.68948255","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.287677298"},"row_index":33,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.3e-16","BCUT2D_CHGLO":"-2.757042099","BCUT2D_LOGPHI":"-1.62e-16","BCUT2D_LOGPLOW":"-2.8933725","BCUT2D_MRHI":"-5.95e-17","BCUT2D_MRLOW":"-1.135007655","BCUT2D_MWHI":"1.15e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.728658795","BertzCT":"4481.465941","CHCl3_3DPSA":"148.0","Caco2":"","Chi0":"103.9088127","Chi0n":"96.75194338","Chi0v":"28.75194338","Chi1":"55.06578411","Chi1n":"48.28274914","Chi1v":"14.53286006","Chi2n":"9.834856823","Chi2v":"9.834856823","Chi3n":"5.880249437","Chi3v":"5.880249437","Chi4n":"3.420452051","Chi4v":"3.420452051","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"310.5529735","EState_VSA10":"26.16766313","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"67.22761035","ExactMolWt":"840.5109258","FpDensityMorgan1":"0.866666667","FpDensityMorgan2":"1.566666667","FpDensityMorgan3":"2.183333333","FractionCSP3":"0.674418605","H2O_3DPSA":"148.0","HELM":"PEPTIDE710{L.[meA].[meF].[Sar].[meL].T.D.[-pip]}$PEPTIDE710,PEPTIDE710,1:R1-7:R3$$$","HELM_URL":"PEPTIDE710{L.[meA].[meF].[Sar].[meL].T.D.[-pip]}$PEPTIDE710,PEPTIDE710,1:R1-7:R3$$$","HallKierAlpha":"-5.06","HeavyAtomCount":"60","HeavyAtomMolWt":"772.52","ID":"710","Ipc":"9.01e+41","Kappa1":"10.24017871","Kappa2":"22.51577483","Kappa3":"13.47781528","LabuteASA":"450.2565987","MDCK":"","MaxAbsEStateIndex":"16.44041806","MaxAbsPartialCharge":"0.390716897","MaxEStateIndex":"16.44041806","MaxPartialCharge":"0.24543217","MinAbsEStateIndex":"1.877710711","MinAbsPartialCharge":"0.24543217","MinEStateIndex":"-7.114831618","MinPartialCharge":"-0.390716897","MolLogP":"0.532","MolMR":"224.5619","MolWt":"841.064","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"4","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"DP-745","PAMPA":"-4.77","PC1":"1.11866004","PC2":"0.829356794","PEOE_VSA1":"45.53779691","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"62.9197756","PEOE_VSA8":"115.8078797","PEOE_VSA9":"38.1404224","PSA":"","Permeability":"-4.77","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)N(C)C1=O","SMR_VSA1":"135.4291795","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"11.78791537","SMR_VSA5":"127.9091999","SMR_VSA6":"47.39388665","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'meA', 'meF', 'Sar', 'meL', 'T', 'D', '-pip']","Sequence_LogP":"[0.8193999999999995, 0.1353999999999999, 1.3581999999999996, -0.2531000000000001, 1.1616, -0.1918000000000002, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 20.31, 20.31, 20.31, 38.33, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"167.8782538","SlogP_VSA3":"44.72922237","SlogP_VSA4":"11.78791537","SlogP_VSA5":"172.6409012","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"710","TPSA":"209.08","T_PAMPA":"","VSA_EState1":"593.3410099","VSA_EState10":"0.0","VSA_EState2":"117.1814097","VSA_EState3":"-4.877127916","VSA_EState4":"-2.850477562","VSA_EState5":"-49.2485929","VSA_EState6":"-53.13813857","VSA_EState7":"-48.55899843","VSA_EState8":"-76.76575089","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.287677298"},"row_index":34,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.49e-16","BCUT2D_CHGLO":"-2.758038535","BCUT2D_LOGPHI":"-2.29e-16","BCUT2D_LOGPLOW":"-2.884082815","BCUT2D_MRHI":"-1.25e-16","BCUT2D_MRLOW":"-1.135200806","BCUT2D_MWHI":"9.52e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.979614205","BertzCT":"5035.591693","CHCl3_3DPSA":"170.0","Caco2":"","Chi0":"117.1159195","Chi0n":"109.6601917","Chi0v":"31.66019167","Chi1":"61.77289089","Chi1n":"54.69099743","Chi1v":"15.94110835","Chi2n":"10.84516719","Chi2v":"10.84516719","Chi3n":"6.248239054","Chi3v":"6.248239054","Chi4n":"3.653745252","Chi4v":"3.653745252","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"342.7897186","EState_VSA10":"26.12657961","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"80.97627944","ExactMolWt":"926.5840907","FpDensityMorgan1":"0.848484848","FpDensityMorgan2":"1.46969697","FpDensityMorgan3":"2.045454545","FractionCSP3":"0.708333333","H2O_3DPSA":"179.0","HELM":"PEPTIDE711{[Me_Bal].T.[meL].[Ser(tBu)].[meF].[meL].D.[-pip]}$PEPTIDE711,PEPTIDE711,1:R1-7:R3$$$","HELM_URL":"PEPTIDE711{[Me_Bal].T.[meL].[Ser(tBu)].[meF].[meL].D.[-pip]}$PEPTIDE711,PEPTIDE711,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"66","HeavyAtomMolWt":"848.574","ID":"711","Ipc":"1.17e+49","Kappa1":"11.00649273","Kappa2":"25.14951681","Kappa3":"16.34846709","LabuteASA":"501.2445595","MDCK":"","MaxAbsEStateIndex":"17.5130062","MaxAbsPartialCharge":"0.390716764","MaxEStateIndex":"17.5130062","MaxPartialCharge":"0.247761686","MinAbsEStateIndex":"2.094685893","MinAbsPartialCharge":"0.247761686","MinEStateIndex":"-7.621102614","MinPartialCharge":"-0.390716764","MolLogP":"1.7173","MolMR":"249.2099","MolWt":"927.198","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"370","Original_Name_in_Source_Literature":"DP-746","PAMPA":"-4.33","PC1":"-0.6631692","PC2":"1.056105285","PEOE_VSA1":"50.27465986","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"76.62355984","PEOE_VSA8":"142.3852498","PEOE_VSA9":"43.80359877","PSA":"","Permeability":"-4.33","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C","SMR_VSA1":"153.873628","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"11.78791537","SMR_VSA5":"153.5869598","SMR_VSA6":"53.9528719","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_Bal', 'T', 'meL', 'Ser(tBu)', 'meF', 'meL', 'D', '-pip']","Sequence_LogP":"[0.1369999999999998, -0.1918000000000002, 1.1616, 0.5883999999999996, 1.3581999999999996, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 38.33, 20.31, 38.33, 20.31, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.0382899","SlogP_VSA3":"49.46608533","SlogP_VSA4":"11.78791537","SlogP_VSA5":"206.4251959","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"711","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"693.2296556","VSA_EState10":"0.0","VSA_EState2":"119.3201093","VSA_EState3":"-5.320869482","VSA_EState4":"-9.440115465","VSA_EState5":"-51.78140694","VSA_EState6":"-56.99756837","VSA_EState7":"-56.80234151","VSA_EState8":"-97.3741298","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.266528061"},"row_index":35,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.85e-16","BCUT2D_CHGLO":"-2.756979395","BCUT2D_LOGPHI":"-1.96e-16","BCUT2D_LOGPLOW":"-2.903216875","BCUT2D_MRHI":"-4.7e-17","BCUT2D_MRLOW":"-1.136010179","BCUT2D_MWHI":"9.67e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.921417353","BertzCT":"5035.591693","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"117.1159195","Chi0n":"109.6601917","Chi0v":"31.66019167","Chi1":"61.77289089","Chi1n":"54.69099743","Chi1v":"15.94110835","Chi2n":"10.84516719","Chi2v":"10.84516719","Chi3n":"6.248239054","Chi3v":"6.248239054","Chi4n":"3.628745252","Chi4v":"3.628745252","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"342.7897186","EState_VSA10":"33.02145591","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"74.08140313","ExactMolWt":"926.5840907","FpDensityMorgan1":"0.833333333","FpDensityMorgan2":"1.484848485","FpDensityMorgan3":"2.090909091","FractionCSP3":"0.708333333","H2O_3DPSA":"161.0","HELM":"PEPTIDE712{[Me_Bal].[meF].[meL].[meL].T.[Ser(tBu)].D.[-pip]}$PEPTIDE712,PEPTIDE712,1:R1-7:R3$$$","HELM_URL":"PEPTIDE712{[Me_Bal].[meF].[meL].[meL].T.[Ser(tBu)].D.[-pip]}$PEPTIDE712,PEPTIDE712,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"66","HeavyAtomMolWt":"848.574","ID":"712","Ipc":"7.660000000000001e+49","Kappa1":"11.00649273","Kappa2":"25.14951681","Kappa3":"16.34846709","LabuteASA":"501.2445595","MDCK":"","MaxAbsEStateIndex":"17.28060876","MaxAbsPartialCharge":"0.390716897","MaxEStateIndex":"17.28060876","MaxPartialCharge":"0.2456307","MinAbsEStateIndex":"1.992496318","MinAbsPartialCharge":"0.2456307","MinEStateIndex":"-7.662590134","MinPartialCharge":"-0.390716897","MolLogP":"1.7173","MolMR":"249.2099","MolWt":"927.198","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"370","Original_Name_in_Source_Literature":"DP-747","PAMPA":"-4.7","PC1":"-0.716684022","PC2":"1.041781481","PEOE_VSA1":"50.27465986","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"76.62355984","PEOE_VSA8":"142.3852498","PEOE_VSA9":"43.80359877","PSA":"","Permeability":"-4.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"153.873628","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"11.78791537","SMR_VSA5":"153.5869598","SMR_VSA6":"53.9528719","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_Bal', 'meF', 'meL', 'meL', 'T', 'Ser(tBu)', 'D', '-pip']","Sequence_LogP":"[0.1369999999999998, 1.3581999999999996, 1.1616, 1.1616, -0.1918000000000002, 0.5883999999999996, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 38.33, 38.33, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.0382899","SlogP_VSA3":"49.46608533","SlogP_VSA4":"11.78791537","SlogP_VSA5":"206.4251959","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"712","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"692.0812375","VSA_EState10":"0.0","VSA_EState2":"119.3381267","VSA_EState3":"-5.44120931","VSA_EState4":"-9.127360325","VSA_EState5":"-51.81689797","VSA_EState6":"-56.11882326","VSA_EState7":"-57.01965605","VSA_EState8":"-97.06208397","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.266528061"},"row_index":36,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.43e-16","BCUT2D_CHGLO":"-2.758113335","BCUT2D_LOGPHI":"-2.27e-16","BCUT2D_LOGPLOW":"-2.90266949","BCUT2D_MRHI":"-1.07e-16","BCUT2D_MRLOW":"-1.135209936","BCUT2D_MWHI":"1.09e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"4.050856413","BertzCT":"5138.317925","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"119.6159195","Chi0n":"112.1601917","Chi0v":"32.16019167","Chi1":"63.06156602","Chi1n":"55.91460423","Chi1v":"16.21750155","Chi2n":"11.10836379","Chi2v":"11.10836379","Chi3n":"6.423239054","Chi3v":"6.423239054","Chi4n":"3.808499761","Chi4v":"3.808499761","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"348.9696452","EState_VSA10":"33.06253944","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"76.82292025","ExactMolWt":"940.5997408","FpDensityMorgan1":"0.805970149","FpDensityMorgan2":"1.402985075","FpDensityMorgan3":"1.970149254","FractionCSP3":"0.714285714","H2O_3DPSA":"152.0","HELM":"PEPTIDE713{V.[meL].[Ser(tBu)].T.[meF].[meL].D.[-pip]}$PEPTIDE713,PEPTIDE713,1:R1-7:R3$$$","HELM_URL":"PEPTIDE713{V.[meL].[Ser(tBu)].T.[meF].[meL].D.[-pip]}$PEPTIDE713,PEPTIDE713,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"67","HeavyAtomMolWt":"860.585","ID":"713","Ipc":"2.5300000000000003e+50","Kappa1":"11.08673448","Kappa2":"25.31858962","Kappa3":"16.5752466","LabuteASA":"510.2675277","MDCK":"","MaxAbsEStateIndex":"17.4017811","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"17.4017811","MaxPartialCharge":"0.247773886","MinAbsEStateIndex":"2.063616841","MinAbsPartialCharge":"0.247773886","MinEStateIndex":"-7.634830097","MinPartialCharge":"-0.390716755","MolLogP":"2.0096","MolMR":"253.7246","MolWt":"941.225","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"5","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"376","Original_Name_in_Source_Literature":"DP-748","PAMPA":"-4.35","PC1":"-1.517453282","PC2":"0.989065842","PEOE_VSA1":"50.68456348","PEOE_VSA10":"42.12524728","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"82.51751752","PEOE_VSA8":"122.5396383","PEOE_VSA9":"45.17435732","PSA":"","Permeability":"-4.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](C(C)C)C(=O)N1C","SMR_VSA1":"156.6562286","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"17.68187306","SMR_VSA5":"166.9357116","SMR_VSA6":"40.48018531","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['V', 'meL', 'Ser(tBu)', 'T', 'meF', 'meL', 'D', '-pip']","Sequence_LogP":"[0.4292999999999995, 1.1616, 0.5883999999999996, -0.1918000000000002, 1.3581999999999996, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 38.33, 38.33, 20.31, 20.31, 46.17, 3.24]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"167.683586","SlogP_VSA3":"49.46608533","SlogP_VSA4":"17.68187306","SlogP_VSA5":"215.1268138","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"713","TPSA":"227.1","T_PAMPA":"","VSA_EState1":"713.1962146","VSA_EState10":"0.0","VSA_EState2":"123.7517816","VSA_EState3":"-8.674126509","VSA_EState4":"-9.318405839","VSA_EState5":"-59.7232907","VSA_EState6":"-64.62506151","VSA_EState7":"-51.07984963","VSA_EState8":"-97.44392863","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.217035479"},"row_index":37,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.09e-16","BCUT2D_CHGLO":"-2.756908489","BCUT2D_LOGPHI":"-2.12e-16","BCUT2D_LOGPLOW":"-2.898260808","BCUT2D_MRHI":"-8.81e-17","BCUT2D_MRLOW":"-1.134137737","BCUT2D_MWHI":"1.26e-15","BCUT2D_MWLOW":"-0.249267612","BalabanJ":"3.825050833","BertzCT":"4694.333194","CHCl3_3DPSA":"163.0","Caco2":"","Chi0":"109.6159195","Chi0n":"102.1601917","Chi0v":"30.16019167","Chi1":"58.06156602","Chi1n":"50.91460423","Chi1v":"15.21750155","Chi2n":"10.37156039","Chi2v":"10.37156039","Chi3n":"5.96110122","Chi3v":"5.96110122","Chi4n":"3.474055672","Chi4v":"3.474055672","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"323.4779456","EState_VSA10":"24.8379881","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"74.08140313","ExactMolWt":"884.5371405","FpDensityMorgan1":"0.904761905","FpDensityMorgan2":"1.619047619","FpDensityMorgan3":"2.238095238","FractionCSP3":"0.688888889","H2O_3DPSA":"162.0","HELM":"PEPTIDE714{V.[Sar].[meL].T.[meF].[Ser(tBu)].D.[-pip]}$PEPTIDE714,PEPTIDE714,1:R1-7:R3$$$","HELM_URL":"PEPTIDE714{V.[Sar].[meL].T.[meF].[Ser(tBu)].D.[-pip]}$PEPTIDE714,PEPTIDE714,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"63","HeavyAtomMolWt":"812.541","ID":"714","Ipc":"1.61e+44","Kappa1":"10.77490638","Kappa2":"23.54487176","Kappa3":"15.5849703","LabuteASA":"473.5679953","MDCK":"","MaxAbsEStateIndex":"16.85435812","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"16.85435812","MaxPartialCharge":"0.247773756","MinAbsEStateIndex":"1.971476304","MinAbsPartialCharge":"0.247773756","MinEStateIndex":"-7.275913727","MinPartialCharge":"-0.390716755","MolLogP":"0.5949","MolMR":"235.3486","MolWt":"885.117","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"5","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"352","Original_Name_in_Source_Literature":"DP-749","PAMPA":"-4.77","PC1":"0.048863453","PC2":"0.965021589","PEOE_VSA1":"50.68456348","PEOE_VSA10":"36.10735481","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"70.25063494","PEOE_VSA8":"110.2028113","PEOE_VSA9":"53.04197557","PSA":"","Permeability":"-4.77","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N1C","SMR_VSA1":"145.6901602","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"11.78791537","SMR_VSA5":"140.84111","SMR_VSA6":"46.977045","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['V', 'Sar', 'meL', 'T', 'meF', 'Ser(tBu)', 'D', '-pip']","Sequence_LogP":"[0.4292999999999995, -0.2531000000000001, 1.1616, -0.1918000000000002, 1.3581999999999996, 0.5883999999999996, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 20.31, 38.33, 20.31, 38.33, 46.17, 3.24]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"168.1625533","SlogP_VSA3":"49.46608533","SlogP_VSA4":"11.78791537","SlogP_VSA5":"184.0840362","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"714","TPSA":"227.1","T_PAMPA":"","VSA_EState1":"633.9371205","VSA_EState10":"0.0","VSA_EState2":"120.7279302","VSA_EState3":"-7.889357909","VSA_EState4":"-9.059564574","VSA_EState5":"-50.31136873","VSA_EState6":"-54.56901504","VSA_EState7":"-42.52023359","VSA_EState8":"-89.2321775","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.232176598"},"row_index":38,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.91e-16","BCUT2D_CHGLO":"-2.758038281","BCUT2D_LOGPHI":"-1.64e-16","BCUT2D_LOGPLOW":"-2.874214748","BCUT2D_MRHI":"-4.36e-17","BCUT2D_MRLOW":"-1.13411948","BCUT2D_MWHI":"1.52e-15","BCUT2D_MWLOW":"-0.249260153","BalabanJ":"3.763144669","BertzCT":"4592.920416","CHCl3_3DPSA":"189.0","Caco2":"","Chi0":"107.1159195","Chi0n":"99.66019167","Chi0v":"29.66019167","Chi1":"56.77289089","Chi1n":"49.69099743","Chi1v":"14.94110835","Chi2n":"10.10836379","Chi2v":"10.10836379","Chi3n":"5.78610122","Chi3v":"5.78610122","Chi4n":"3.347252013","Chi4v":"3.347252013","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"317.298019","EState_VSA10":"20.64354539","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"75.49324521","ExactMolWt":"870.5214904","FpDensityMorgan1":"0.919354839","FpDensityMorgan2":"1.629032258","FpDensityMorgan3":"2.258064516","FractionCSP3":"0.681818182","H2O_3DPSA":"179.0","HELM":"PEPTIDE715{[Me_Bal].T.[Sar].[Ser(tBu)].[meF].[meL].D.[-pip]}$PEPTIDE715,PEPTIDE715,1:R1-7:R3$$$","HELM_URL":"PEPTIDE715{[Me_Bal].T.[Sar].[Ser(tBu)].[meF].[meL].D.[-pip]}$PEPTIDE715,PEPTIDE715,1:R1-7:R3$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"62","HeavyAtomMolWt":"800.53","ID":"715","Ipc":"4.86e+43","Kappa1":"10.70114004","Kappa2":"23.37443469","Kappa3":"15.36036398","LabuteASA":"464.545027","MDCK":"","MaxAbsEStateIndex":"17.23017177","MaxAbsPartialCharge":"0.390716765","MaxEStateIndex":"17.23017177","MaxPartialCharge":"0.247547333","MinAbsEStateIndex":"1.995751376","MinAbsPartialCharge":"0.247547333","MinEStateIndex":"-7.463025749","MinPartialCharge":"-0.390716765","MolLogP":"0.3026","MolMR":"230.8339","MolWt":"871.09","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"346","Original_Name_in_Source_Literature":"DP-750","PAMPA":"-4.89","PC1":"0.743111831","PC2":"1.093560548","PEOE_VSA1":"50.27465986","PEOE_VSA10":"30.08946234","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"64.35667725","PEOE_VSA8":"130.0484228","PEOE_VSA9":"51.67121701","PSA":"","Permeability":"-4.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C","SMR_VSA1":"142.9075596","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"5.893957685","SMR_VSA5":"127.4923582","SMR_VSA6":"60.44973158","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_Bal', 'T', 'Sar', 'Ser(tBu)', 'meF', 'meL', 'D', '-pip']","Sequence_LogP":"[0.1369999999999998, -0.1918000000000002, -0.2531000000000001, 0.5883999999999996, 1.3581999999999996, 1.1616, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[20.31, 38.33, 20.31, 38.33, 20.31, 20.31, 46.17, 3.24]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.5172571","SlogP_VSA3":"49.46608533","SlogP_VSA4":"5.893957685","SlogP_VSA5":"175.3824183","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"715","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"615.0159214","VSA_EState10":"0.0","VSA_EState2":"116.4429156","VSA_EState3":"-4.617868331","VSA_EState4":"-9.03280901","VSA_EState5":"-43.06078701","VSA_EState6":"-47.40880074","VSA_EState7":"-48.4439556","VSA_EState8":"-89.06128294","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.2803486"},"row_index":39,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.59e-16","BCUT2D_CHGLO":"-2.757194327","BCUT2D_LOGPHI":"-5.37e-17","BCUT2D_LOGPLOW":"-2.886236615","BCUT2D_MRHI":"2.35e-17","BCUT2D_MRLOW":"-1.133250238","BCUT2D_MWHI":"2.63e-15","BCUT2D_MWLOW":"-0.24856822","BalabanJ":"3.034137569","BertzCT":"4660.098294","CHCl3_3DPSA":"178.0","Caco2":"","Chi0":"101.3729143","Chi0n":"93.75194338","Chi0v":"29.75194338","Chi1":"54.77988572","Chi1n":"47.00635593","Chi1v":"15.30925326","Chi2n":"10.23625003","Chi2v":"10.23625003","Chi3n":"6.166900793","Chi3v":"6.166900793","Chi4n":"3.660130278","Chi4v":"3.660130278","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"320.1648533","EState_VSA10":"20.64354539","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"67.3097774","ExactMolWt":"860.4796256","FpDensityMorgan1":"0.822580645","FpDensityMorgan2":"1.467741935","FpDensityMorgan3":"2.048387097","FractionCSP3":"0.555555556","H2O_3DPSA":"184.0","HELM":"PEPTIDE716{A.[Sar].T.[meF].[meF].L.D.[-pip]}$PEPTIDE716,PEPTIDE716,1:R1-7:R3$$$","HELM_URL":"PEPTIDE716{A.[Sar].T.[meF].[meF].L.D.[-pip]}$PEPTIDE716,PEPTIDE716,1:R1-7:R3$$$","HallKierAlpha":"-5.84","HeavyAtomCount":"62","HeavyAtomMolWt":"796.542","ID":"716","Ipc":"1.22e+41","Kappa1":"11.26513119","Kappa2":"22.84389289","Kappa3":"13.58084462","LabuteASA":"454.0821276","MDCK":"","MaxAbsEStateIndex":"17.10423716","MaxAbsPartialCharge":"0.390716756","MaxEStateIndex":"17.10423716","MaxPartialCharge":"0.247773719","MinAbsEStateIndex":"1.872085985","MinAbsPartialCharge":"0.247773719","MinEStateIndex":"-7.106903708","MinPartialCharge":"-0.390716756","MolLogP":"0.3864","MolMR":"230.6256","MolWt":"861.054","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"5","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"5","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"338","Original_Name_in_Source_Literature":"DP-751","PAMPA":"-4.74","PC1":"1.264185146","PC2":"2.230653715","PEOE_VSA1":"45.94770053","PEOE_VSA10":"36.10735481","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"74.12797131","PEOE_VSA7":"56.21634451","PEOE_VSA8":"101.4973921","PEOE_VSA9":"44.99421518","PSA":"","Permeability":"-4.74","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC1=O","SMR_VSA1":"129.9872288","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"5.893957685","SMR_VSA5":"114.2054156","SMR_VSA6":"40.41805975","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['A', 'Sar', 'T', 'meF', 'meF', 'L', 'D', '-pip']","Sequence_LogP":"[-0.2068000000000003, -0.2531000000000001, -0.1918000000000002, 1.3581999999999996, 1.3581999999999996, 0.8193999999999995, -0.6377000000000004, 1.1021]","Sequence_TPSA":"[29.1, 20.31, 38.33, 20.31, 20.31, 29.1, 46.17, 3.24]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"156.0025172","SlogP_VSA3":"51.10214728","SlogP_VSA4":"5.893957685","SlogP_VSA5":"151.2738508","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"716","TPSA":"217.87","T_PAMPA":"","VSA_EState1":"563.0459446","VSA_EState10":"0.0","VSA_EState2":"119.5527108","VSA_EState3":"-6.824494046","VSA_EState4":"-5.753943237","VSA_EState5":"-41.57155122","VSA_EState6":"-63.29560755","VSA_EState7":"-47.34517994","VSA_EState8":"-57.72454613","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.247836951"},"row_index":40,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.77e-16","BCUT2D_CHGLO":"-2.705034078","BCUT2D_LOGPHI":"-1.39e-16","BCUT2D_LOGPLOW":"-2.878867275","BCUT2D_MRHI":"2.85e-17","BCUT2D_MRLOW":"-1.134109338","BCUT2D_MWHI":"1.41e-15","BCUT2D_MWLOW":"-0.249260328","BalabanJ":"4.76111006","BertzCT":"4388.940253","CHCl3_3DPSA":"187.0","Caco2":"","Chi0":"104.1159195","Chi0n":"96.66019167","Chi0v":"28.66019167","Chi1":"55.06156602","Chi1n":"47.91460423","Chi1v":"14.21750155","Chi2n":"9.63475699","Chi2v":"9.63475699","Chi3n":"5.391850876","Chi3v":"5.391850876","Chi4n":"3.013928847","Chi4v":"3.013928847","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"305.3171053","EState_VSA10":"30.87379775","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"76.94617081","ExactMolWt":"844.5058404","FpDensityMorgan1":"0.916666667","FpDensityMorgan2":"1.65","FpDensityMorgan3":"2.266666667","FractionCSP3":"0.666666667","H2O_3DPSA":"184.0","HELM":"PEPTIDE759{[Me_Bal].T.[meA].[Ser(tBu)].[meF].[meL].G.[Bal(3-Me)]}$PEPTIDE759,PEPTIDE759,1:R1-8:R2$$$","HELM_URL":"PEPTIDE759{[Me_Bal].T.[meA].[Ser(tBu)].[meF].[meL].G.[Bal(3-Me)]}$PEPTIDE759,PEPTIDE759,1:R1-8:R2$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"60","HeavyAtomMolWt":"776.508","ID":"759","Ipc":"4.93e+40","Kappa1":"10.38980178","Kappa2":"23.04639844","Kappa3":"15.8218755","LabuteASA":"449.8591181","MDCK":"","MaxAbsEStateIndex":"16.93513042","MaxAbsPartialCharge":"0.390716764","MaxEStateIndex":"16.93513042","MaxPartialCharge":"0.247751621","MinAbsEStateIndex":"1.958056698","MinAbsPartialCharge":"0.247751621","MinEStateIndex":"-7.216853202","MinPartialCharge":"-0.390716764","MolLogP":"-0.1853","MolMR":"223.6816","MolWt":"845.052","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"5","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"336","Original_Name_in_Source_Literature":"DP-794","PAMPA":"-5.43","PC1":"1.617628935","PC2":"0.901119592","PEOE_VSA1":"50.68456348","PEOE_VSA10":"30.08946234","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"43.91587777","PEOE_VSA7":"58.94168678","PEOE_VSA8":"123.9624866","PEOE_VSA9":"46.66905066","PSA":"","Permeability":"-5.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](C)CC(=O)N(C)CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C","SMR_VSA1":"140.207126","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"5.893957685","SMR_VSA5":"128.0952602","SMR_VSA6":"47.45601221","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_Bal', 'T', 'meA', 'Ser(tBu)', 'meF', 'meL', 'G', 'Bal(3-Me)']","Sequence_LogP":"[0.1369999999999998, -0.1918000000000002, 0.1353999999999999, 0.5883999999999996, 1.3581999999999996, 1.1616, -0.5953000000000002, 0.1832999999999998]","Sequence_TPSA":"[20.31, 38.33, 20.31, 38.33, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"168.6415205","SlogP_VSA3":"49.46608533","SlogP_VSA4":"5.893957685","SlogP_VSA5":"165.8551522","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"759","TPSA":"227.1","T_PAMPA":"","VSA_EState1":"590.3487204","VSA_EState10":"0.0","VSA_EState2":"116.0600275","VSA_EState3":"-6.639061849","VSA_EState4":"-9.003386572","VSA_EState5":"-41.62166401","VSA_EState6":"-52.53748116","VSA_EState7":"-31.24277281","VSA_EState8":"-88.03104823","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","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":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.243369981"},"row_index":41,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.27e-16","BCUT2D_CHGLO":"-2.729466942","BCUT2D_LOGPHI":"-2.52e-16","BCUT2D_LOGPLOW":"-2.876926353","BCUT2D_MRHI":"-6.75e-17","BCUT2D_MRLOW":"-1.136022352","BCUT2D_MWHI":"5.8e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"4.956965539","BertzCT":"4940.421456","CHCl3_3DPSA":"174.0","Caco2":"","Chi0":"116.6159195","Chi0n":"109.1601917","Chi0v":"31.16019167","Chi1":"61.27289089","Chi1n":"54.19099743","Chi1v":"15.44110835","Chi2n":"10.48336379","Chi2v":"10.48336379","Chi3n":"5.855199521","Chi3v":"5.855199521","Chi4n":"3.351066681","Chi4v":"3.351066681","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"337.3747282","EState_VSA10":"22.01430394","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"85.08855511","ExactMolWt":"914.5840907","FpDensityMorgan1":"0.830769231","FpDensityMorgan2":"1.492307692","FpDensityMorgan3":"2.092307692","FractionCSP3":"0.70212766","H2O_3DPSA":"173.0","HELM":"PEPTIDE760{[Mono6].[meF].T.[Sar].[Ser(tBu)].[meL].[meL].[Bal(3-Me)]}$PEPTIDE760,PEPTIDE760,1:R1-8:R2$$$","HELM_URL":"PEPTIDE760{[Mono6].[meF].T.[Sar].[Ser(tBu)].[meL].[meL].[Bal(3-Me)]}$PEPTIDE760,PEPTIDE760,1:R1-8:R2$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"65","HeavyAtomMolWt":"836.563","ID":"760","Ipc":"1.24e+48","Kappa1":"10.77092298","Kappa2":"25.55610549","Kappa3":"18.0098078","LabuteASA":"495.8854485","MDCK":"","MaxAbsEStateIndex":"17.05642226","MaxAbsPartialCharge":"0.390716756","MaxEStateIndex":"17.05642226","MaxPartialCharge":"0.247548445","MinAbsEStateIndex":"1.871861713","MinAbsPartialCharge":"0.247548445","MinEStateIndex":"-7.69303869","MinPartialCharge":"-0.390716756","MolLogP":"1.5732","MolMR":"246.7069","MolWt":"915.187","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"366","Original_Name_in_Source_Literature":"DP-795","PAMPA":"-4.72","PC1":"0.468880338","PC2":"1.070016704","PEOE_VSA1":"50.27465986","PEOE_VSA10":"30.08946234","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"70.72960215","PEOE_VSA8":"146.0166576","PEOE_VSA9":"46.66905066","PSA":"","Permeability":"-4.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)CC(=O)N(C)CCCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N1C","SMR_VSA1":"153.873628","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"11.78791537","SMR_VSA5":"147.6930021","SMR_VSA6":"54.43183911","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Mono6', 'meF', 'T', 'Sar', 'Ser(tBu)', 'meL', 'meL', 'Bal(3-Me)']","Sequence_LogP":"[0.5270999999999999, 1.3581999999999996, -0.1918000000000002, -0.2531000000000001, 0.5883999999999996, 1.1616, 1.1616, 0.1832999999999998]","Sequence_TPSA":"[20.31, 20.31, 38.33, 20.31, 38.33, 20.31, 20.31, 29.1]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.5172571","SlogP_VSA3":"49.46608533","SlogP_VSA4":"11.78791537","SlogP_VSA5":"200.5312382","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"760","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"684.5478275","VSA_EState10":"0.0","VSA_EState2":"116.3214987","VSA_EState3":"-4.840772689","VSA_EState4":"-8.933078734","VSA_EState5":"-50.54081493","VSA_EState6":"-53.90243256","VSA_EState7":"-45.8913211","VSA_EState8":"-103.1775728","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","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":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.280546641"},"row_index":42,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.29e-16","BCUT2D_CHGLO":"-2.711255703","BCUT2D_LOGPHI":"-8.75e-17","BCUT2D_LOGPLOW":"-2.885651984","BCUT2D_MRHI":"-7.73e-17","BCUT2D_MRLOW":"-1.13404507","BCUT2D_MWHI":"1.63e-15","BCUT2D_MWLOW":"-0.249251946","BalabanJ":"3.752892951","BertzCT":"4781.081042","CHCl3_3DPSA":"172.0","Caco2":"","Chi0":"105.8729143","Chi0n":"98.25194338","Chi0v":"30.25194338","Chi1":"56.81856086","Chi1n":"48.97996273","Chi1v":"15.33564646","Chi2n":"10.37444663","Chi2v":"10.37444663","Chi3n":"6.172288282","Chi3v":"6.172288282","Chi4n":"3.56836502","Chi4v":"3.56836502","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"327.3027142","EState_VSA10":"20.64354539","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"72.83389514","ExactMolWt":"876.5109258","FpDensityMorgan1":"0.714285714","FpDensityMorgan2":"1.380952381","FpDensityMorgan3":"1.952380952","FractionCSP3":"0.565217391","H2O_3DPSA":"169.0","HELM":"PEPTIDE761{[dV].A.T.[meA].F.[meL].[meF].[Bal(3-Me)]}$PEPTIDE761,PEPTIDE761,1:R1-8:R2$$$","HELM_URL":"PEPTIDE761{[dV].A.T.[meA].F.[meL].[meF].[Bal(3-Me)]}$PEPTIDE761,PEPTIDE761,1:R1-8:R2$$$","HallKierAlpha":"-5.84","HeavyAtomCount":"63","HeavyAtomMolWt":"808.553","ID":"761","Ipc":"1.1e+43","Kappa1":"11.14924297","Kappa2":"23.56157449","Kappa3":"14.6171462","LabuteASA":"466.920868","MDCK":"","MaxAbsEStateIndex":"17.11508672","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"17.11508672","MaxPartialCharge":"0.24775273","MinAbsEStateIndex":"1.899356764","MinAbsPartialCharge":"0.24775273","MinEStateIndex":"-7.368229089","MinPartialCharge":"-0.390716755","MolLogP":"0.9231","MolMR":"237.2323","MolWt":"877.097","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"6","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"346","Original_Name_in_Source_Literature":"DP-796","PAMPA":"-4.7","PC1":"1.220577353","PC2":"1.995008736","PEOE_VSA1":"46.35760415","PEOE_VSA10":"42.12524728","PEOE_VSA11":"7.059210392","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"87.83175555","PEOE_VSA7":"56.69531172","PEOE_VSA8":"105.0067658","PEOE_VSA9":"32.12443059","PSA":"","Permeability":"-4.7","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C","SMR_VSA1":"135.5113465","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"41.24879596","SMR_VSA4":"11.78791537","SMR_VSA5":"134.5299943","SMR_VSA6":"20.9274807","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dV', 'A', 'T', 'meA', 'F', 'meL', 'meF', 'Bal(3-Me)']","Sequence_LogP":"[0.4292999999999995, -0.2068000000000003, -0.1918000000000002, 0.1353999999999999, 1.0159999999999998, 1.1616, 1.3581999999999996, 0.1832999999999998]","Sequence_TPSA":"[29.1, 29.1, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"143.6478134","SlogP_VSA3":"51.10214728","SlogP_VSA4":"11.78791537","SlogP_VSA5":"163.6749202","SlogP_VSA6":"60.42418708","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"761","TPSA":"226.66","T_PAMPA":"","VSA_EState1":"596.5984303","VSA_EState10":"0.0","VSA_EState2":"121.3408249","VSA_EState3":"-9.319677808","VSA_EState4":"-5.768990134","VSA_EState5":"-48.51128587","VSA_EState6":"-76.66443792","VSA_EState7":"-31.7950074","VSA_EState8":"-64.54652273","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"5","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":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.221580539"},"row_index":43,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.63e-16","BCUT2D_CHGLO":"-2.710644487","BCUT2D_LOGPHI":"-2.27e-16","BCUT2D_LOGPLOW":"-2.879854694","BCUT2D_MRHI":"-9.95e-17","BCUT2D_MRLOW":"-1.135211697","BCUT2D_MWHI":"4.63e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"5.004207705","BertzCT":"4823.334555","CHCl3_3DPSA":"176.0","Caco2":"","Chi0":"114.1159195","Chi0n":"106.6601917","Chi0v":"30.66019167","Chi1":"60.02289089","Chi1n":"52.94099743","Chi1v":"15.19110835","Chi2n":"10.47016719","Chi2v":"10.47016719","Chi3n":"5.944244767","Chi3v":"5.944244767","Chi4n":"3.410163934","Chi4v":"3.410163934","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"331.0018033","EState_VSA10":"21.97322042","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"82.38812152","ExactMolWt":"900.5684406","FpDensityMorgan1":"0.8125","FpDensityMorgan2":"1.4375","FpDensityMorgan3":"1.984375","FractionCSP3":"0.695652174","H2O_3DPSA":"169.0","HELM":"PEPTIDE762{[Me_dA].[meF].[meL].T.[Sar].[Ser(tBu)].[meL].[Bal(3-Me)]}$PEPTIDE762,PEPTIDE762,1:R1-8:R2$$$","HELM_URL":"PEPTIDE762{[Me_dA].[meF].[meL].T.[Sar].[Ser(tBu)].[meL].[Bal(3-Me)]}$PEPTIDE762,PEPTIDE762,1:R1-8:R2$$$","HallKierAlpha":"-5.1","HeavyAtomCount":"64","HeavyAtomMolWt":"824.552","ID":"762","Ipc":"1.9799999999999998e+47","Kappa1":"10.69137367","Kappa2":"24.26193006","Kappa3":"16.15789962","LabuteASA":"486.7105654","MDCK":"","MaxAbsEStateIndex":"17.04527985","MaxAbsPartialCharge":"0.390716756","MaxEStateIndex":"17.04527985","MaxPartialCharge":"0.247548444","MinAbsEStateIndex":"1.973512985","MinAbsPartialCharge":"0.247548444","MinEStateIndex":"-7.388166001","MinPartialCharge":"-0.390716756","MolLogP":"1.1815","MolMR":"242.0679","MolWt":"901.16","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"360","Original_Name_in_Source_Literature":"DP-797","PAMPA":"-4.59","PC1":"0.549424547","PC2":"1.038006516","PEOE_VSA1":"50.27465986","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"57.61966201","PEOE_VSA7":"71.20856937","PEOE_VSA8":"129.0345974","PEOE_VSA9":"48.03980922","PSA":"","Permeability":"-4.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@H]1C(=O)N[C@@H](C)CC(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N1C","SMR_VSA1":"151.1321109","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"11.78791537","SMR_VSA5":"147.8169369","SMR_VSA6":"47.93497943","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dA', 'meF', 'meL', 'T', 'Sar', 'Ser(tBu)', 'meL', 'Bal(3-Me)']","Sequence_LogP":"[0.1353999999999999, 1.3581999999999996, 1.1616, -0.1918000000000002, -0.2531000000000001, 0.5883999999999996, 1.1616, 0.1832999999999998]","Sequence_TPSA":"[20.31, 20.31, 20.31, 38.33, 20.31, 38.33, 20.31, 29.1]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.0382899","SlogP_VSA3":"49.46608533","SlogP_VSA4":"11.78791537","SlogP_VSA5":"191.8957634","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"762","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"667.3316834","VSA_EState10":"0.0","VSA_EState2":"117.2646004","VSA_EState3":"-5.022832011","VSA_EState4":"-9.036944367","VSA_EState5":"-50.72071987","VSA_EState6":"-61.56255276","VSA_EState7":"-33.30766498","VSA_EState8":"-102.6122365","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","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":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.277648124"},"row_index":44,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.34e-16","BCUT2D_CHGLO":"-2.722466092","BCUT2D_LOGPHI":"-1.7e-16","BCUT2D_LOGPLOW":"-2.867244389","BCUT2D_MRHI":"-1.01e-16","BCUT2D_MRLOW":"-1.135777322","BCUT2D_MWHI":"5.02e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.90526968","BertzCT":"5194.093244","CHCl3_3DPSA":"138.0","Caco2":"","Chi0":"115.1658075","Chi0n":"107.8436951","Chi0v":"31.84369509","Chi1":"61.21922555","Chi1n":"53.8939835","Chi1v":"16.10512912","Chi2n":"10.89392928","Chi2v":"10.89392928","Chi3n":"6.420560645","Chi3v":"6.420560645","Chi4n":"3.813948644","Chi4v":"3.813948644","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"353.2803191","EState_VSA10":"28.90918025","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"75.43280411","ExactMolWt":"916.5786114","FpDensityMorgan1":"0.575757576","FpDensityMorgan2":"1.03030303","FpDensityMorgan3":"1.484848485","FractionCSP3":"0.6","H2O_3DPSA":"136.0","HELM":"PEPTIDE763{A.L.[meL].[meF].A.[meL].[meF].[Bal(3-Me)]}$PEPTIDE763,PEPTIDE763,1:R1-8:R2$$$","HELM_URL":"PEPTIDE763{A.L.[meL].[meF].A.[meL].[meF].[Bal(3-Me)]}$PEPTIDE763,PEPTIDE763,1:R1-8:R2$$$","HallKierAlpha":"-5.8","HeavyAtomCount":"66","HeavyAtomMolWt":"840.598","ID":"763","Ipc":"2.81e+48","Kappa1":"11.04647766","Kappa2":"25.20217177","Kappa3":"15.68020922","LabuteASA":"498.8914113","MDCK":"","MaxAbsEStateIndex":"17.23559119","MaxAbsPartialCharge":"0.351328382","MaxEStateIndex":"17.23559119","MaxPartialCharge":"0.245308006","MinAbsEStateIndex":"1.923802812","MinAbsPartialCharge":"0.245308006","MinEStateIndex":"-7.559940415","MinPartialCharge":"-0.351328382","MolLogP":"3.3207","MolMR":"254.2508","MolWt":"917.206","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"364","Original_Name_in_Source_Literature":"DP-798","PAMPA":"-4.16","PC1":"0.900119201","PC2":"1.794744288","PEOE_VSA1":"40.83889234","PEOE_VSA10":"42.12524728","PEOE_VSA11":"5.647368313","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"101.5355398","PEOE_VSA7":"68.4832271","PEOE_VSA8":"127.0609368","PEOE_VSA9":"24.67365401","PSA":"","Permeability":"-4.16","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O","SMR_VSA1":"142.6982818","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.83889234","SMR_VSA4":"17.68187306","SMR_VSA5":"148.0477182","SMR_VSA6":"27.9033076","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['A', 'L', 'meL', 'meF', 'A', 'meL', 'meF', 'Bal(3-Me)']","Sequence_LogP":"[-0.2068000000000003, 0.8193999999999995, 1.1616, 1.3581999999999996, -0.2068000000000003, 1.1616, 1.3581999999999996, 0.1832999999999998]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"142.9035241","SlogP_VSA3":"51.10214728","SlogP_VSA4":"17.68187306","SlogP_VSA5":"196.9802477","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"763","TPSA":"197.64","T_PAMPA":"","VSA_EState1":"673.7561065","VSA_EState10":"0.0","VSA_EState2":"121.0709297","VSA_EState3":"-10.97639793","VSA_EState4":"-5.959067794","VSA_EState5":"-56.93646983","VSA_EState6":"-79.84770289","VSA_EState7":"-39.88246055","VSA_EState8":"-78.39160385","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","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":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.278610087"},"row_index":45,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2e-16","BCUT2D_CHGLO":"-2.728519455","BCUT2D_LOGPHI":"-1.04e-16","BCUT2D_LOGPLOW":"-2.892537956","BCUT2D_MRHI":"-2.67e-17","BCUT2D_MRLOW":"-1.136019712","BCUT2D_MWHI":"1.49e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"5.109615471","BertzCT":"4947.995227","CHCl3_3DPSA":"180.0","Caco2":"","Chi0":"115.9088127","Chi0n":"106.8858368","Chi0v":"31.8858368","Chi1":"60.85445924","Chi1n":"53.04690944","Chi1v":"15.90259317","Chi2n":"10.9972057","Chi2v":"10.9972057","Chi3n":"6.324163337","Chi3v":"6.324163337","Chi4n":"3.659920615","Chi4v":"3.659920615","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"335.9410171","EState_VSA10":"36.59739116","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"79.6466044","ExactMolWt":"952.5609106","FpDensityMorgan1":"0.71641791","FpDensityMorgan2":"1.328358209","FpDensityMorgan3":"1.880597015","FractionCSP3":"0.70212766","H2O_3DPSA":"174.0","HELM":"PEPTIDE790{[dV].L.T.[meA].[Phe(4-CF3)].[meL].[meL].[Bal(3-Me)]}$PEPTIDE790,PEPTIDE790,1:R1-8:R2$$$","HELM_URL":"PEPTIDE790{[dV].L.T.[meA].[Phe(4-CF3)].[meL].[meL].[Bal(3-Me)]}$PEPTIDE790,PEPTIDE790,1:R1-8:R2$$$","HallKierAlpha":"-5.27","HeavyAtomCount":"67","HeavyAtomMolWt":"877.558","ID":"790","Ipc":"1.35e+48","Kappa1":"12.00178228","Kappa2":"25.19693938","Kappa3":"17.08412274","LabuteASA":"498.7497683","MDCK":"","MaxAbsEStateIndex":"17.11427938","MaxAbsPartialCharge":"0.415909837","MaxEStateIndex":"17.11427938","MaxPartialCharge":"0.415909837","MinAbsEStateIndex":"2.835209686","MinAbsPartialCharge":"0.390716755","MinEStateIndex":"-7.70798818","MinPartialCharge":"-0.390716755","MolLogP":"2.7715","MolMR":"245.3243","MolWt":"953.158","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"6","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"378","Original_Name_in_Source_Literature":"DP-825","PAMPA":"-4.41","PC1":"-2.847966466","PC2":"-0.32647447","PEOE_VSA1":"46.35760415","PEOE_VSA10":"42.12524728","PEOE_VSA11":"7.059210392","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"6.176298517","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"13.17124514","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"80.8985707","PEOE_VSA8":"116.4537021","PEOE_VSA9":"29.46333075","PSA":"","Permeability":"-4.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)C[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O","SMR_VSA1":"158.2779016","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"41.24879596","SMR_VSA4":"23.57583074","SMR_VSA5":"167.6348941","SMR_VSA6":"20.9274807","SMR_VSA7":"35.29657781","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dV', 'L', 'T', 'meA', 'Phe(4-CF3)', 'meL', 'meL', 'Bal(3-Me)']","Sequence_LogP":"[0.4292999999999995, 0.8193999999999995, -0.1918000000000002, 0.1353999999999999, 2.0348, 1.1616, 1.1616, 0.1832999999999998]","Sequence_TPSA":"[29.1, 29.1, 38.33, 20.31, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"13.17124514","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"143.6478134","SlogP_VSA3":"50.90552089","SlogP_VSA4":"23.57583074","SlogP_VSA5":"206.5717563","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"790","TPSA":"226.66","T_PAMPA":"","VSA_EState1":"700.775358","VSA_EState10":"0.0","VSA_EState2":"122.4656778","VSA_EState3":"-11.00786057","VSA_EState4":"-6.526347426","VSA_EState5":"-64.66894186","VSA_EState6":"-70.09482249","VSA_EState7":"-47.34725895","VSA_EState8":"-84.51247119","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"5","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":"3","fr_allylic_oxid":"0","fr_amide":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","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":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.20260964"},"row_index":46,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.734892019","BCUT2D_LOGPHI":"-2.95e-16","BCUT2D_LOGPLOW":"-2.879582917","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.135265303","BCUT2D_MWHI":"4.73e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"7.444079274","BertzCT":"4550.073859","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"114.1518179","Chi0n":"107.1601917","Chi0v":"29.16019167","Chi1":"59.09746441","Chi1n":"52.94099743","Chi1v":"14.19110835","Chi2n":"9.845167186","Chi2v":"9.845167186","Chi3n":"5.562646466","Chi3v":"5.562646466","Chi4n":"3.147831151","Chi4v":"3.147831151","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"314.8240002","EState_VSA10":"20.60246186","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"86.50039718","ExactMolWt":"866.5840907","FpDensityMorgan1":"0.819672131","FpDensityMorgan2":"1.508196721","FpDensityMorgan3":"2.06557377","FractionCSP3":"0.813953488","H2O_3DPSA":"151.0","HELM":"PEPTIDE791{[Me_dA].[meL].T.[Sar].[Ser(tBu)].[meL].[meI].[Bal(3-Me)]}$PEPTIDE791,PEPTIDE791,1:R1-8:R2$$$","HELM_URL":"PEPTIDE791{[Me_dA].[meL].T.[Sar].[Ser(tBu)].[meL].[meI].[Bal(3-Me)]}$PEPTIDE791,PEPTIDE791,1:R1-8:R2$$$","HallKierAlpha":"-4.32","HeavyAtomCount":"61","HeavyAtomMolWt":"788.519","ID":"791","Ipc":"5.32e+46","Kappa1":"9.687731181","Kappa2":"23.77458229","Kappa3":"16.14760742","LabuteASA":"473.5582385","MDCK":"","MaxAbsEStateIndex":"17.08231636","MaxAbsPartialCharge":"0.390716756","MaxEStateIndex":"17.08231636","MaxPartialCharge":"0.247548444","MinAbsEStateIndex":"2.74246581","MinAbsPartialCharge":"0.247548444","MinEStateIndex":"-7.716736423","MinPartialCharge":"-0.390716756","MolLogP":"0.9849","MolMR":"231.3769","MolWt":"867.143","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"350","Original_Name_in_Source_Literature":"DP-826","PAMPA":"-4.52","PC1":"-0.432515421","PC2":"-0.832788721","PEOE_VSA1":"50.27465986","PEOE_VSA10":"36.10735481","PEOE_VSA11":"4.235526235","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"47.48427761","PEOE_VSA7":"71.53907556","PEOE_VSA8":"132.2569824","PEOE_VSA9":"41.18601644","PSA":"","Permeability":"-4.52","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC[C@H](C)[C@H]1C(=O)N[C@@H](C)CC(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"153.873628","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.42898871","SMR_VSA4":"17.68187306","SMR_VSA5":"161.5207211","SMR_VSA6":"47.93497943","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dA', 'meL', 'T', 'Sar', 'Ser(tBu)', 'meL', 'meI', 'Bal(3-Me)']","Sequence_LogP":"[0.1353999999999999, 1.1616, -0.1918000000000002, -0.2531000000000001, 0.5883999999999996, 1.1616, 1.1616, 0.1832999999999998]","Sequence_TPSA":"[20.31, 20.31, 38.33, 20.31, 38.33, 20.31, 20.31, 29.1]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"180.0382899","SlogP_VSA3":"43.09316043","SlogP_VSA4":"17.68187306","SlogP_VSA5":"209.1505382","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"791","TPSA":"218.31","T_PAMPA":"","VSA_EState1":"680.3150648","VSA_EState10":"0.0","VSA_EState2":"116.3023569","VSA_EState3":"-5.264267892","VSA_EState4":"-6.131666012","VSA_EState5":"-58.77682528","VSA_EState6":"-50.79430008","VSA_EState7":"-33.61230977","VSA_EState8":"-115.9547194","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","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":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"1","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.25775475"},"row_index":47,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.79e-16","BCUT2D_CHGLO":"-2.758985625","BCUT2D_LOGPHI":"-1.77e-16","BCUT2D_LOGPLOW":"-2.869862644","BCUT2D_MRHI":"3.34e-17","BCUT2D_MRLOW":"-1.136323235","BCUT2D_MWHI":"7.47e-16","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"2.846724826","BertzCT":"6532.601106","CHCl3_3DPSA":"135.0","Caco2":"","Chi0":"135.6299092","Chi0n":"127.8436951","Chi0v":"37.84369509","Chi1":"72.52862663","Chi1n":"64.4467699","Chi1v":"19.55234271","Chi2n":"13.10433948","Chi2v":"13.10433948","Chi3n":"7.983726898","Chi3v":"7.983726898","Chi4n":"4.808650886","Chi4v":"4.808650886","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"426.2425086","EState_VSA10":"48.05871651","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"75.39172059","ExactMolWt":"1074.688162","FpDensityMorgan1":"0.58974359","FpDensityMorgan2":"1.076923077","FpDensityMorgan3":"1.628205128","FractionCSP3":"0.580645161","H2O_3DPSA":"135.0","HELM":"PEPTIDE809{[meF].G.[meF].[meL].[meL].[meL].[Mono12].[-pip]}$PEPTIDE809,PEPTIDE809,1:R1-7:R3$$$","HELM_URL":"PEPTIDE809{[meF].G.[meF].[meL].[meL].[meL].[Mono12].[-pip]}$PEPTIDE809,PEPTIDE809,1:R1-7:R3$$$","HallKierAlpha":"-6.58","HeavyAtomCount":"78","HeavyAtomMolWt":"984.73","ID":"809","Ipc":"1.3499999999999998e+61","Kappa1":"12.94302692","Kappa2":"29.96530691","Kappa3":"17.72087369","LabuteASA":"591.1057437","MDCK":"","MaxAbsEStateIndex":"17.90461998","MaxAbsPartialCharge":"0.345227437","MaxEStateIndex":"17.90461998","MaxPartialCharge":"0.245631933","MinAbsEStateIndex":"1.88957221","MinAbsPartialCharge":"0.245631933","MinEStateIndex":"-8.074233309","MinPartialCharge":"-0.345227437","MolLogP":"6.3277","MolMR":"304.5194","MolWt":"1075.45","Molecule_Shape":"Lariat","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"7","NHOHCount":"2","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"8","NumHDonors":"2","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"426","Original_Name_in_Source_Literature":"DP-844","PAMPA":"-4.96","PC1":"-1.34834417","PC2":"4.100747634","PEOE_VSA1":"40.01908509","PEOE_VSA10":"36.10735481","PEOE_VSA11":"2.823684157","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"125.7052146","PEOE_VSA7":"97.29200313","PEOE_VSA8":"163.8346182","PEOE_VSA9":"36.65354792","PSA":"","Permeability":"-4.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)Cc2cccc(c2)CCCCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C","SMR_VSA1":"161.8067346","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.01908509","SMR_VSA4":"17.68187306","SMR_VSA5":"160.0667312","SMR_VSA6":"54.36971355","SMR_VSA7":"106.8476679","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meF', 'G', 'meF', 'meL', 'meL', 'meL', 'Mono12', '-pip']","Sequence_LogP":"[1.3581999999999996, -0.5953000000000002, 1.3581999999999996, 1.1616, 1.1616, 1.1616, 1.9277, 1.1021]","Sequence_TPSA":"[20.31, 29.1, 20.31, 20.31, 20.31, 20.31, 46.17, 3.24]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"167.1339646","SlogP_VSA3":"63.84799708","SlogP_VSA4":"17.68187306","SlogP_VSA5":"241.3482357","SlogP_VSA6":"84.59386191","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2013_CHUGAI","Structurally_Unique_ID":"809","TPSA":"180.06","T_PAMPA":"","VSA_EState1":"819.1388623","VSA_EState10":"0.0","VSA_EState2":"119.5809057","VSA_EState3":"-5.627066034","VSA_EState4":"-12.66875949","VSA_EState5":"-59.17377299","VSA_EState6":"-80.64238634","VSA_EState7":"-82.52213256","VSA_EState8":"-87.75231729","VSA_EState9":"0.0","Version":"1.0","Year":"2013","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.223819365"},"row_index":48,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.82e-16","BCUT2D_CHGLO":"-2.75007422","BCUT2D_LOGPHI":"-3.33e-16","BCUT2D_LOGPLOW":"-2.868304602","BCUT2D_MRHI":"-2.14e-16","BCUT2D_MRLOW":"-1.13671163","BCUT2D_MWHI":"-1.09e-16","BCUT2D_MWLOW":"-0.249287771","BalabanJ":"4.533414719","BertzCT":"5932.414385","CHCl3_3DPSA":"104.0","Caco2":"","Chi0":"138.9088127","Chi0n":"131.7519434","Chi0v":"35.75194338","Chi1":"72.42710333","Chi1n":"65.86192874","Chi1v":"17.95368045","Chi2n":"12.60428401","Chi2v":"12.60428401","Chi3n":"7.68866934","Chi3v":"7.68866934","Chi4n":"4.741739126","Chi4v":"4.741739126","Detection_Limit_1":"","Detection_Limit_2":"< -7","EPSA":"","EState_VSA1":"400.3529172","EState_VSA10":"50.71806658","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"80.93519592","ExactMolWt":"1036.730027","FpDensityMorgan1":"0.486486486","FpDensityMorgan2":"0.77027027","FpDensityMorgan3":"1.054054054","FractionCSP3":"0.754385965","H2O_3DPSA":"104.0","HELM":"PEPTIDE1864{[Me_dL].[meL].[Me_dL].[Me_dL].[meL].[Me_dL].[dP].[meY]}$PEPTIDE1864,PEPTIDE1864,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1864{[Me_dL].[meL].[Me_dL].[Me_dL].[meL].[Me_dL].[dP].[meY]}$PEPTIDE1864,PEPTIDE1864,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"74","HeavyAtomMolWt":"940.674","ID":"1864","Ipc":"1.03e+63","Kappa1":"11.35997463","Kappa2":"27.53199016","Kappa3":"15.90681569","LabuteASA":"579.1607068","MDCK":"","MaxAbsEStateIndex":"18.04469416","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"18.04469416","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"2.193374159","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-8.370889109","MinPartialCharge":"-0.507966645","MolLogP":"6.0049","MolMR":"289.1818","MolWt":"1037.442","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"34","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"418","Original_Name_in_Source_Literature":"cpd.8.1","PAMPA":"-7.48","PC1":"-2.809586643","PC2":"-0.061257308","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"94.30754282","PEOE_VSA7":"103.9954342","PEOE_VSA8":"175.473533","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-7.48","RRCK":"-7.0","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"54.81","RingCount":"3","SMILES":"CC(C)C[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)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C","SMR_VSA1":"173.6871685","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"35.36374611","SMR_VSA5":"187.7221693","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dL', 'meL', 'Me_dL', 'Me_dL', 'meL', 'Me_dL', 'dP', 'meY']","Sequence_LogP":"[1.1616, 1.1616, 1.1616, 1.1616, 1.1616, 1.1616, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"196.4675113","SlogP_VSA3":"44.72922237","SlogP_VSA4":"35.36374611","SlogP_VSA5":"268.9916189","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Pye","Structurally_Unique_ID":"1864","TPSA":"182.71","T_PAMPA":"","VSA_EState1":"875.8875868","VSA_EState10":"0.0","VSA_EState2":"116.4737784","VSA_EState3":"3.940719965","VSA_EState4":"-3.37238411","VSA_EState5":"-87.91593986","VSA_EState6":"-75.75662322","VSA_EState7":"-65.66579744","VSA_EState8":"-131.0080073","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"8","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.233636716"},"row_index":49,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.97e-16","BCUT2D_CHGLO":"-2.741010869","BCUT2D_LOGPHI":"-2.54e-16","BCUT2D_LOGPLOW":"-2.862460875","BCUT2D_MRHI":"-9.28e-17","BCUT2D_MRLOW":"-1.136341945","BCUT2D_MWHI":"3.77e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.20930104","BertzCT":"5378.108606","CHCl3_3DPSA":"105.0","Caco2":"","Chi0":"123.9088127","Chi0n":"116.7519434","Chi0v":"32.75194338","Chi1":"64.92710333","Chi1n":"58.36192874","Chi1v":"16.45368045","Chi2n":"11.60428401","Chi2v":"11.60428401","Chi3n":"7.201865942","Chi3v":"7.201865942","Chi4n":"4.286199593","Chi4v":"4.286199593","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"362.1153678","EState_VSA10":"35.63972246","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"79.56443736","ExactMolWt":"952.6361263","FpDensityMorgan1":"0.558823529","FpDensityMorgan2":"0.926470588","FpDensityMorgan3":"1.308823529","FractionCSP3":"0.725490196","H2O_3DPSA":"106.0","HELM":"PEPTIDE1865{[Me_dL].[meA].[Me_dL].[Me_dL].[meL].[Me_dA].[dP].[meY]}$PEPTIDE1865,PEPTIDE1865,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1865{[Me_dL].[meA].[Me_dL].[Me_dL].[meL].[Me_dA].[dP].[meY]}$PEPTIDE1865,PEPTIDE1865,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"68","HeavyAtomMolWt":"868.608","ID":"1865","Ipc":"2.75e+54","Kappa1":"10.82500263","Kappa2":"24.36677538","Kappa3":"13.51359883","LabuteASA":"524.1114081","MDCK":"","MaxAbsEStateIndex":"17.52805944","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.52805944","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"2.053167243","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.990164241","MinPartialCharge":"-0.507966645","MolLogP":"3.9525","MolMR":"261.6198","MolWt":"953.28","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"382","Original_Name_in_Source_Literature":"cpd.8.2","PAMPA":"-4.72","PC1":"-0.554192306","PC2":"-0.315874264","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"93.16545329","PEOE_VSA8":"159.0244304","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-4.72","RRCK":"-5.56","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"26.95","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@H](C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C","SMR_VSA1":"157.2380658","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"23.57583074","SMR_VSA5":"161.2725352","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dL', 'meA', 'Me_dL', 'Me_dL', 'meL', 'Me_dA', 'dP', 'meY']","Sequence_LogP":"[1.1616, 0.1353999999999999, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"196.4675113","SlogP_VSA3":"44.72922237","SlogP_VSA4":"23.57583074","SlogP_VSA5":"226.0928822","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Pye","Structurally_Unique_ID":"1865","TPSA":"182.71","T_PAMPA":"","VSA_EState1":"754.0085374","VSA_EState10":"0.0","VSA_EState2":"113.7541814","VSA_EState3":"3.946232869","VSA_EState4":"-3.162958969","VSA_EState5":"-69.86528153","VSA_EState6":"-71.04045025","VSA_EState7":"-48.17495647","VSA_EState8":"-114.381971","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"8","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.363344494"},"row_index":50,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.09e-16","BCUT2D_CHGLO":"-2.722642691","BCUT2D_LOGPHI":"-1.65e-16","BCUT2D_LOGPLOW":"-2.855000553","BCUT2D_MRHI":"-2.27e-17","BCUT2D_MRLOW":"-1.135188781","BCUT2D_MWHI":"7.82e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.898700934","BertzCT":"4717.231632","CHCl3_3DPSA":"138.0","Caco2":"","Chi0":"108.9088127","Chi0n":"101.7519434","Chi0v":"29.75194338","Chi1":"57.42710333","Chi1n":"50.86192874","Chi1v":"14.95368045","Chi2n":"10.60428401","Chi2v":"10.60428401","Chi3n":"6.715062543","Chi3v":"6.715062543","Chi4n":"3.830660059","Chi4v":"3.830660059","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"323.8778184","EState_VSA10":"19.19061979","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"79.56443736","ExactMolWt":"868.5422259","FpDensityMorgan1":"0.612903226","FpDensityMorgan2":"1.016129032","FpDensityMorgan3":"1.435483871","FractionCSP3":"0.688888889","H2O_3DPSA":"122.0","HELM":"PEPTIDE1866{[Me_dA].[meL].[Me_dA].[Me_dL].[meA].[Me_dA].[dP].[meY]}$PEPTIDE1866,PEPTIDE1866,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1866{[Me_dA].[meL].[Me_dA].[Me_dL].[meA].[Me_dA].[dP].[meY]}$PEPTIDE1866,PEPTIDE1866,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"62","HeavyAtomMolWt":"796.542","ID":"1866","Ipc":"2.41e+45","Kappa1":"10.32927267","Kappa2":"21.23695684","Kappa3":"11.22992826","LabuteASA":"469.0621095","MDCK":"","MaxAbsEStateIndex":"16.92907284","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.92907284","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.918274264","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.475777025","MinPartialCharge":"-0.507966645","MolLogP":"1.9001","MolMR":"234.0578","MolWt":"869.118","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"346","Original_Name_in_Source_Literature":"cpd.8.3","PAMPA":"-6.0","PC1":"1.649169718","PC2":"-0.532658349","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"39.49240588","PEOE_VSA7":"82.33547235","PEOE_VSA8":"142.5753277","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-6.0","RRCK":"-6.42","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"46.0","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](C)C(=O)N1C","SMR_VSA1":"140.7889632","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"11.78791537","SMR_VSA5":"134.8229012","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dA', 'meL', 'Me_dA', 'Me_dL', 'meA', 'Me_dA', 'dP', 'meY']","Sequence_LogP":"[0.1353999999999999, 1.1616, 0.1353999999999999, 1.1616, 0.1353999999999999, 0.1353999999999999, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"196.4675113","SlogP_VSA3":"44.72922237","SlogP_VSA4":"11.78791537","SlogP_VSA5":"183.1941455","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Pye","Structurally_Unique_ID":"1866","TPSA":"182.71","T_PAMPA":"","VSA_EState1":"635.0165022","VSA_EState10":"0.0","VSA_EState2":"111.0345843","VSA_EState3":"3.950832992","VSA_EState4":"-2.955194176","VSA_EState5":"-52.83871073","VSA_EState6":"-66.34153707","VSA_EState7":"-32.04545612","VSA_EState8":"-98.23768809","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"8","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.446821619"},"row_index":51,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.46e-16","BCUT2D_CHGLO":"-2.674865859","BCUT2D_LOGPHI":"-1.28e-16","BCUT2D_LOGPLOW":"-2.845522317","BCUT2D_MRHI":"5.15e-17","BCUT2D_MRLOW":"-1.021341065","BCUT2D_MWHI":"2.49e-15","BCUT2D_MWLOW":"-0.246801658","BalabanJ":"3.613032942","BertzCT":"4068.603004","CHCl3_3DPSA":"145.0","Caco2":"","Chi0":"93.9088127","Chi0n":"86.75194338","Chi0v":"26.75194338","Chi1":"49.92710333","Chi1n":"43.36192874","Chi1v":"13.45368045","Chi2n":"9.604284014","Chi2v":"9.604284014","Chi3n":"6.228259144","Chi3v":"6.228259144","Chi4n":"3.375120526","Chi4v":"3.375120526","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"285.640269","EState_VSA10":"13.70758556","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"68.59836891","ExactMolWt":"784.4483255","FpDensityMorgan1":"0.589285714","FpDensityMorgan2":"0.964285714","FpDensityMorgan3":"1.321428571","FractionCSP3":"0.641025641","H2O_3DPSA":"147.0","HELM":"PEPTIDE1867{[Me_dA].[meA].[Me_dA].[Me_dA].[meA].[Me_dA].[dP].[meY]}$PEPTIDE1867,PEPTIDE1867,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1867{[Me_dA].[meA].[Me_dA].[Me_dA].[meA].[Me_dA].[dP].[meY]}$PEPTIDE1867,PEPTIDE1867,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"56","HeavyAtomMolWt":"724.476","ID":"1867","Ipc":"2.45e+36","Kappa1":"9.893234438","Kappa2":"18.15226347","Kappa3":"9.07426306","LabuteASA":"414.0128108","MDCK":"","MaxAbsEStateIndex":"16.53767945","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.53767945","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.810554558","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-6.773121951","MinPartialCharge":"-0.507966645","MolLogP":"-0.1523","MolMR":"206.4958","MolWt":"784.956","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"310","Original_Name_in_Source_Literature":"cpd.8.4","PAMPA":"-7.64","PC1":"3.882150191","PC2":"-0.117503444","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"12.08483742","PEOE_VSA7":"71.50549141","PEOE_VSA8":"126.126225","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-7.64","RRCK":"-6.18","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"78.87","RingCount":"3","SMILES":"C[C@H]1C(=O)N(C)[C@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](C)C(=O)N1C","SMR_VSA1":"124.3398605","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"0.0","SMR_VSA5":"108.3732672","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dA', 'meA', 'Me_dA', 'Me_dA', 'meA', 'Me_dA', 'dP', 'meY']","Sequence_LogP":"[0.1353999999999999, 0.1353999999999999, 0.1353999999999999, 0.1353999999999999, 0.1353999999999999, 0.1353999999999999, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"196.4675113","SlogP_VSA3":"44.72922237","SlogP_VSA4":"0.0","SlogP_VSA5":"140.2954088","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Pye","Structurally_Unique_ID":"1867","TPSA":"182.71","T_PAMPA":"","VSA_EState1":"519.5108138","VSA_EState10":"0.0","VSA_EState2":"108.3149872","VSA_EState3":"3.955900928","VSA_EState4":"-2.800339672","VSA_EState5":"-37.01846936","VSA_EState6":"-61.79272789","VSA_EState7":"-17.56910242","VSA_EState8":"-82.51772923","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"8","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.426622778"},"row_index":52,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.92e-16","BCUT2D_CHGLO":"-2.744200628","BCUT2D_LOGPHI":"-3.06e-16","BCUT2D_LOGPLOW":"-2.862536497","BCUT2D_MRHI":"-9.97e-17","BCUT2D_MRLOW":"-1.136545835","BCUT2D_MWHI":"4.91e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.227761342","BertzCT":"5378.108606","CHCl3_3DPSA":"117.0","Caco2":"","Chi0":"123.9088127","Chi0n":"116.7519434","Chi0v":"32.75194338","Chi1":"64.92710333","Chi1n":"58.36192874","Chi1v":"16.45368045","Chi2n":"11.60428401","Chi2v":"11.60428401","Chi3n":"7.201865942","Chi3v":"7.201865942","Chi4n":"4.286199593","Chi4v":"4.286199593","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"362.1153678","EState_VSA10":"35.63972246","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"79.56443736","ExactMolWt":"952.6361263","FpDensityMorgan1":"0.558823529","FpDensityMorgan2":"0.926470588","FpDensityMorgan3":"1.323529412","FractionCSP3":"0.725490196","H2O_3DPSA":"116.0","HELM":"PEPTIDE1868{[Me_dA].[meA].[Me_dL].[Me_dL].[meL].[Me_dL].[dP].[meY]}$PEPTIDE1868,PEPTIDE1868,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1868{[Me_dA].[meA].[Me_dL].[Me_dL].[meL].[Me_dL].[dP].[meY]}$PEPTIDE1868,PEPTIDE1868,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"68","HeavyAtomMolWt":"868.608","ID":"1868","Ipc":"5.72e+54","Kappa1":"10.82500263","Kappa2":"24.36677538","Kappa3":"13.51359883","LabuteASA":"524.1114081","MDCK":"","MaxAbsEStateIndex":"17.70093801","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.70093801","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"2.01855813","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-8.072959924","MinPartialCharge":"-0.507966645","MolLogP":"3.9525","MolMR":"261.6198","MolWt":"953.28","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"382","Original_Name_in_Source_Literature":"cpd.8.5","PAMPA":"-5.1","PC1":"-0.627055637","PC2":"-0.311956463","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"93.16545329","PEOE_VSA8":"159.0244304","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-5.1","RRCK":"-4.99","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"77.84","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C","SMR_VSA1":"157.2380658","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"23.57583074","SMR_VSA5":"161.2725352","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dA', 'meA', 'Me_dL', 'Me_dL', 'meL', 'Me_dL', 'dP', 'meY']","Sequence_LogP":"[0.1353999999999999, 0.1353999999999999, 1.1616, 1.1616, 1.1616, 1.1616, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"196.4675113","SlogP_VSA3":"44.72922237","SlogP_VSA4":"23.57583074","SlogP_VSA5":"226.0928822","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Pye","Structurally_Unique_ID":"1868","TPSA":"182.71","T_PAMPA":"","VSA_EState1":"754.472462","VSA_EState10":"0.0","VSA_EState2":"113.7541814","VSA_EState3":"3.945601638","VSA_EState4":"-3.095401092","VSA_EState5":"-70.06904906","VSA_EState6":"-70.84885762","VSA_EState7":"-48.60435871","VSA_EState8":"-114.4712452","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"8","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.363344494"},"row_index":53,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.95e-16","BCUT2D_CHGLO":"-2.734581196","BCUT2D_LOGPHI":"-2.36e-16","BCUT2D_LOGPLOW":"-2.860879305","BCUT2D_MRHI":"-1.05e-16","BCUT2D_MRLOW":"-1.1360277","BCUT2D_MWHI":"4.12e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"4.220987044","BertzCT":"5364.108606","CHCl3_3DPSA":"138.0","Caco2":"","Chi0":"123.9088127","Chi0n":"116.7519434","Chi0v":"32.75194338","Chi1":"64.92710333","Chi1n":"58.36192874","Chi1v":"16.45368045","Chi2n":"11.60428401","Chi2v":"11.60428401","Chi3n":"7.201865942","Chi3v":"7.201865942","Chi4n":"4.286199593","Chi4v":"4.286199593","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"362.1153678","EState_VSA10":"35.63972246","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"79.56443736","ExactMolWt":"952.6361263","FpDensityMorgan1":"0.558823529","FpDensityMorgan2":"0.926470588","FpDensityMorgan3":"1.338235294","FractionCSP3":"0.725490196","H2O_3DPSA":"139.0","HELM":"PEPTIDE1869{[Me_dL].[meL].[Me_dA].[Me_dA].[meL].[Me_dL].[dP].[meY]}$PEPTIDE1869,PEPTIDE1869,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1869{[Me_dL].[meL].[Me_dA].[Me_dA].[meL].[Me_dL].[dP].[meY]}$PEPTIDE1869,PEPTIDE1869,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"68","HeavyAtomMolWt":"868.608","ID":"1869","Ipc":"1.75e+54","Kappa1":"10.82500263","Kappa2":"24.36677538","Kappa3":"13.51359883","LabuteASA":"524.1114081","MDCK":"","MaxAbsEStateIndex":"17.70708148","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.70708148","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"2.105615978","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.886761615","MinPartialCharge":"-0.507966645","MolLogP":"3.9525","MolMR":"261.6198","MolWt":"953.28","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"382","Original_Name_in_Source_Literature":"cpd.8.6","PAMPA":"-5.4","PC1":"-0.540934013","PC2":"-0.309771204","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"93.16545329","PEOE_VSA8":"159.0244304","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-5.4","RRCK":"-5.35","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"73.69","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@H](C)C(=O)N1C","SMR_VSA1":"157.2380658","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"23.57583074","SMR_VSA5":"161.2725352","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dL', 'meL', 'Me_dA', 'Me_dA', 'meL', 'Me_dL', 'dP', 'meY']","Sequence_LogP":"[1.1616, 1.1616, 0.1353999999999999, 0.1353999999999999, 1.1616, 1.1616, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"196.4675113","SlogP_VSA3":"44.72922237","SlogP_VSA4":"23.57583074","SlogP_VSA5":"226.0928822","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Pye","Structurally_Unique_ID":"1869","TPSA":"182.71","T_PAMPA":"","VSA_EState1":"754.182247","VSA_EState10":"0.0","VSA_EState2":"113.7541814","VSA_EState3":"3.945647126","VSA_EState4":"-3.252138719","VSA_EState5":"-69.75645024","VSA_EState6":"-71.31224025","VSA_EState7":"-48.47732459","VSA_EState8":"-114.0005883","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"8","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.363344494"},"row_index":54,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.29e-16","BCUT2D_CHGLO":"-2.745112054","BCUT2D_LOGPHI":"-2.74e-16","BCUT2D_LOGPLOW":"-2.864361132","BCUT2D_MRHI":"-6.69e-17","BCUT2D_MRLOW":"-1.136550291","BCUT2D_MWHI":"5.71e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.24813508","BertzCT":"5378.108606","CHCl3_3DPSA":"114.0","Caco2":"","Chi0":"123.9088127","Chi0n":"116.7519434","Chi0v":"32.75194338","Chi1":"64.92710333","Chi1n":"58.36192874","Chi1v":"16.45368045","Chi2n":"11.60428401","Chi2v":"11.60428401","Chi3n":"7.201865942","Chi3v":"7.201865942","Chi4n":"4.286199593","Chi4v":"4.286199593","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"362.1153678","EState_VSA10":"32.89820535","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"82.30595447","ExactMolWt":"952.6361263","FpDensityMorgan1":"0.558823529","FpDensityMorgan2":"0.926470588","FpDensityMorgan3":"1.308823529","FractionCSP3":"0.725490196","H2O_3DPSA":"113.0","HELM":"PEPTIDE1870{[Me_dL].[meL].[Me_dL].[Me_dL].[meA].[Me_dA].[dP].[meY]}$PEPTIDE1870,PEPTIDE1870,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1870{[Me_dL].[meL].[Me_dL].[Me_dL].[meA].[Me_dA].[dP].[meY]}$PEPTIDE1870,PEPTIDE1870,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"68","HeavyAtomMolWt":"868.608","ID":"1870","Ipc":"2.7799999999999998e+53","Kappa1":"10.82500263","Kappa2":"24.36677538","Kappa3":"13.51359883","LabuteASA":"524.1114081","MDCK":"","MaxAbsEStateIndex":"17.789687","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.789687","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"2.073128768","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-8.123629916","MinPartialCharge":"-0.507966645","MolLogP":"3.9525","MolMR":"261.6198","MolWt":"953.28","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"382","Original_Name_in_Source_Literature":"cpd.8.7","PAMPA":"-5.22","PC1":"-0.719139493","PC2":"-0.347800807","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"93.16545329","PEOE_VSA8":"159.0244304","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-5.22","RRCK":"-5.14","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"73.46","RingCount":"3","SMILES":"CC(C)C[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](C)C(=O)N(C)[C@H](C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C","SMR_VSA1":"157.2380658","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"23.57583074","SMR_VSA5":"161.2725352","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dL', 'meL', 'Me_dL', 'Me_dL', 'meA', 'Me_dA', 'dP', 'meY']","Sequence_LogP":"[1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.1353999999999999, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"196.4675113","SlogP_VSA3":"44.72922237","SlogP_VSA4":"23.57583074","SlogP_VSA5":"226.0928822","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Pye","Structurally_Unique_ID":"1870","TPSA":"182.71","T_PAMPA":"","VSA_EState1":"754.9816588","VSA_EState10":"0.0","VSA_EState2":"113.7541814","VSA_EState3":"3.946092094","VSA_EState4":"-3.197568081","VSA_EState5":"-70.22145363","VSA_EState6":"-71.14487646","VSA_EState7":"-48.53508288","VSA_EState8":"-114.4996178","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"8","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.363344494"},"row_index":55,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.13e-16","BCUT2D_CHGLO":"-2.744956929","BCUT2D_LOGPHI":"-2.62e-16","BCUT2D_LOGPLOW":"-2.863649962","BCUT2D_MRHI":"-7.87e-17","BCUT2D_MRLOW":"-1.136552297","BCUT2D_MWHI":"5.92e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"4.223834673","BertzCT":"5328.108606","CHCl3_3DPSA":"126.0","Caco2":"","Chi0":"123.9088127","Chi0n":"116.7519434","Chi0v":"32.75194338","Chi1":"64.92710333","Chi1n":"58.36192874","Chi1v":"16.45368045","Chi2n":"11.60428401","Chi2v":"11.60428401","Chi3n":"7.201865942","Chi3v":"7.201865942","Chi4n":"4.286199593","Chi4v":"4.286199593","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"362.1153678","EState_VSA10":"35.63972246","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"79.56443736","ExactMolWt":"952.6361263","FpDensityMorgan1":"0.558823529","FpDensityMorgan2":"0.926470588","FpDensityMorgan3":"1.308823529","FractionCSP3":"0.725490196","H2O_3DPSA":"125.0","HELM":"PEPTIDE1871{[Me_dA].[meL].[Me_dL].[Me_dL].[meL].[Me_dA].[dP].[meY]}$PEPTIDE1871,PEPTIDE1871,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1871{[Me_dA].[meL].[Me_dL].[Me_dL].[meL].[Me_dA].[dP].[meY]}$PEPTIDE1871,PEPTIDE1871,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"68","HeavyAtomMolWt":"868.608","ID":"1871","Ipc":"2.09e+54","Kappa1":"10.82500263","Kappa2":"24.36677538","Kappa3":"13.51359883","LabuteASA":"524.1114081","MDCK":"","MaxAbsEStateIndex":"17.6775722","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.6775722","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"2.01855813","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-8.082791391","MinPartialCharge":"-0.507966645","MolLogP":"3.9525","MolMR":"261.6198","MolWt":"953.28","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"382","Original_Name_in_Source_Literature":"cpd.8.8","PAMPA":"-4.96","PC1":"-0.640620328","PC2":"-0.315994448","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"93.16545329","PEOE_VSA8":"159.0244304","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-4.96","RRCK":"-5.05","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"76.68","RingCount":"3","SMILES":"CC(C)C[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)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](C)C(=O)N1C","SMR_VSA1":"157.2380658","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"23.57583074","SMR_VSA5":"161.2725352","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dA', 'meL', 'Me_dL', 'Me_dL', 'meL', 'Me_dA', 'dP', 'meY']","Sequence_LogP":"[0.1353999999999999, 1.1616, 1.1616, 1.1616, 1.1616, 0.1353999999999999, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"196.4675113","SlogP_VSA3":"44.72922237","SlogP_VSA4":"23.57583074","SlogP_VSA5":"226.0928822","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Pye","Structurally_Unique_ID":"1871","TPSA":"182.71","T_PAMPA":"","VSA_EState1":"754.3340751","VSA_EState10":"0.0","VSA_EState2":"113.7541814","VSA_EState3":"3.945601638","VSA_EState4":"-3.095401092","VSA_EState5":"-70.08451993","VSA_EState6":"-70.84885762","VSA_EState7":"-48.29162418","VSA_EState8":"-114.6301219","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"8","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.363344494"},"row_index":56,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.32e-16","BCUT2D_CHGLO":"-2.735470908","BCUT2D_LOGPHI":"-3.01e-16","BCUT2D_LOGPLOW":"-2.861112081","BCUT2D_MRHI":"-1.08e-16","BCUT2D_MRLOW":"-1.136037807","BCUT2D_MWHI":"4.77e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"4.211983522","BertzCT":"5328.108606","CHCl3_3DPSA":"103.0","Caco2":"","Chi0":"123.9088127","Chi0n":"116.7519434","Chi0v":"32.75194338","Chi1":"64.92710333","Chi1n":"58.36192874","Chi1v":"16.45368045","Chi2n":"11.60428401","Chi2v":"11.60428401","Chi3n":"7.201865942","Chi3v":"7.201865942","Chi4n":"4.286199593","Chi4v":"4.286199593","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"362.1153678","EState_VSA10":"35.63972246","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"79.56443736","ExactMolWt":"952.6361263","FpDensityMorgan1":"0.558823529","FpDensityMorgan2":"0.926470588","FpDensityMorgan3":"1.308823529","FractionCSP3":"0.725490196","H2O_3DPSA":"102.0","HELM":"PEPTIDE1872{[Me_dL].[meA].[Me_dL].[Me_dL].[meA].[Me_dL].[dP].[meY]}$PEPTIDE1872,PEPTIDE1872,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1872{[Me_dL].[meA].[Me_dL].[Me_dL].[meA].[Me_dL].[dP].[meY]}$PEPTIDE1872,PEPTIDE1872,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"68","HeavyAtomMolWt":"868.608","ID":"1872","Ipc":"2.49e+54","Kappa1":"10.82500263","Kappa2":"24.36677538","Kappa3":"13.51359883","LabuteASA":"524.1114081","MDCK":"","MaxAbsEStateIndex":"17.57867532","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.57867532","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"2.073128768","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.869808546","MinPartialCharge":"-0.507966645","MolLogP":"3.9525","MolMR":"261.6198","MolWt":"953.28","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"382","Original_Name_in_Source_Literature":"cpd.8.9","PAMPA":"-4.72","PC1":"-0.501385108","PC2":"-0.306101633","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"93.16545329","PEOE_VSA8":"159.0244304","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-4.72","RRCK":"-4.9","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"92.13","RingCount":"3","SMILES":"CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N1C","SMR_VSA1":"157.2380658","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"23.57583074","SMR_VSA5":"161.2725352","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dL', 'meA', 'Me_dL', 'Me_dL', 'meA', 'Me_dL', 'dP', 'meY']","Sequence_LogP":"[1.1616, 0.1353999999999999, 1.1616, 1.1616, 0.1353999999999999, 1.1616, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"196.4675113","SlogP_VSA3":"44.72922237","SlogP_VSA4":"23.57583074","SlogP_VSA5":"226.0928822","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Pye","Structurally_Unique_ID":"1872","TPSA":"182.71","T_PAMPA":"","VSA_EState1":"753.8003927","VSA_EState10":"0.0","VSA_EState2":"113.7541814","VSA_EState3":"3.946092094","VSA_EState4":"-3.197568081","VSA_EState5":"-69.69687112","VSA_EState6":"-71.14487646","VSA_EState7":"-48.19622696","VSA_EState8":"-114.1817902","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"8","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.363344494"},"row_index":57,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.39e-16","BCUT2D_CHGLO":"-2.733311482","BCUT2D_LOGPHI":"-2.36e-16","BCUT2D_LOGPLOW":"-2.860420051","BCUT2D_MRHI":"-7.67e-17","BCUT2D_MRLOW":"-1.136013207","BCUT2D_MWHI":"4.45e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"4.215886398","BertzCT":"5378.108606","CHCl3_3DPSA":"102.0","Caco2":"","Chi0":"123.9088127","Chi0n":"116.7519434","Chi0v":"32.75194338","Chi1":"64.92710333","Chi1n":"58.36192874","Chi1v":"16.45368045","Chi2n":"11.60428401","Chi2v":"11.60428401","Chi3n":"7.201865942","Chi3v":"7.201865942","Chi4n":"4.286199593","Chi4v":"4.286199593","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"362.1153678","EState_VSA10":"34.2689639","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"80.93519592","ExactMolWt":"952.6361263","FpDensityMorgan1":"0.558823529","FpDensityMorgan2":"0.926470588","FpDensityMorgan3":"1.308823529","FractionCSP3":"0.725490196","H2O_3DPSA":"103.0","HELM":"PEPTIDE1873{[Me_dL].[meA].[Me_dL].[Me_dA].[meL].[Me_dL].[dP].[meY]}$PEPTIDE1873,PEPTIDE1873,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1873{[Me_dL].[meA].[Me_dL].[Me_dA].[meL].[Me_dL].[dP].[meY]}$PEPTIDE1873,PEPTIDE1873,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"68","HeavyAtomMolWt":"868.608","ID":"1873","Ipc":"1.58e+54","Kappa1":"10.82500263","Kappa2":"24.36677538","Kappa3":"13.51359883","LabuteASA":"524.1114081","MDCK":"","MaxAbsEStateIndex":"17.59375944","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.59375944","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"2.085654453","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.82486992","MinPartialCharge":"-0.507966645","MolLogP":"3.9525","MolMR":"261.6198","MolWt":"953.28","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"382","Original_Name_in_Source_Literature":"cpd.8.10","PAMPA":"-4.62","PC1":"-0.481850906","PC2":"-0.313736224","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"93.16545329","PEOE_VSA8":"159.0244304","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-4.62","RRCK":"-5.01","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"82.5","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C)C(=O)N1C","SMR_VSA1":"157.2380658","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"23.57583074","SMR_VSA5":"161.2725352","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dL', 'meA', 'Me_dL', 'Me_dA', 'meL', 'Me_dL', 'dP', 'meY']","Sequence_LogP":"[1.1616, 0.1353999999999999, 1.1616, 0.1353999999999999, 1.1616, 1.1616, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"196.4675113","SlogP_VSA3":"44.72922237","SlogP_VSA4":"23.57583074","SlogP_VSA5":"226.0928822","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Pye","Structurally_Unique_ID":"1873","TPSA":"182.71","T_PAMPA":"","VSA_EState1":"753.8551703","VSA_EState10":"0.0","VSA_EState2":"113.7541814","VSA_EState3":"3.945787901","VSA_EState4":"-3.217529607","VSA_EState5":"-69.67415718","VSA_EState6":"-71.20781404","VSA_EState7":"-48.28791615","VSA_EState8":"-114.0843892","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"8","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.363344494"},"row_index":58,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.58e-16","BCUT2D_CHGLO":"-2.702012398","BCUT2D_LOGPHI":"-1.78e-16","BCUT2D_LOGPLOW":"-2.850292703","BCUT2D_MRHI":"2.28e-17","BCUT2D_MRLOW":"-1.130513443","BCUT2D_MWHI":"1.42e-15","BCUT2D_MWLOW":"-0.24923181","BalabanJ":"3.784519799","BertzCT":"4522.936616","CHCl3_3DPSA":"108.0","Caco2":"","Chi0":"103.9088127","Chi0n":"96.75194338","Chi0v":"28.75194338","Chi1":"54.92710333","Chi1n":"48.36192874","Chi1v":"14.45368045","Chi2n":"10.10428401","Chi2v":"10.10428401","Chi3n":"6.590062543","Chi3v":"6.590062543","Chi4n":"3.68430751","Chi4v":"3.68430751","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.1319686","EState_VSA10":"16.44910267","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"76.82292025","ExactMolWt":"840.5109258","FpDensityMorgan1":"0.633333333","FpDensityMorgan2":"1.116666667","FpDensityMorgan3":"1.633333333","FractionCSP3":"0.674418605","H2O_3DPSA":"132.0","HELM":"PEPTIDE1874{[Me_dAbu].[meA].[Me_dA].[Me_dNle].[meA].[Me_dA].[dP].[meY]}$PEPTIDE1874,PEPTIDE1874,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1874{[Me_dAbu].[meA].[Me_dA].[Me_dNle].[meA].[Me_dA].[dP].[meY]}$PEPTIDE1874,PEPTIDE1874,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"60","HeavyAtomMolWt":"772.52","ID":"1874","Ipc":"3.02e+42","Kappa1":"10.17591946","Kappa2":"20.84360072","Kappa3":"10.3766349","LabuteASA":"450.7123432","MDCK":"","MaxAbsEStateIndex":"16.87130325","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"16.87130325","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"1.885621417","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.21876913","MinPartialCharge":"-0.507966645","MolLogP":"1.4081","MolMR":"224.9638","MolWt":"841.064","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"cpd.8.11","PAMPA":"-6.62","PC1":"2.642434149","PC2":"-0.297541338","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"38.53447145","PEOE_VSA7":"70.54755698","PEOE_VSA8":"137.0922935","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-6.62","RRCK":"-6.66","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"74.01","RingCount":"3","SMILES":"CCCC[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N1C","SMR_VSA1":"135.3059289","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"0.0","SMR_VSA5":"133.8649668","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dAbu', 'meA', 'Me_dA', 'Me_dNle', 'meA', 'Me_dA', 'dP', 'meY']","Sequence_LogP":"[0.5255000000000001, 0.1353999999999999, 0.1353999999999999, 1.3057, 0.1353999999999999, 0.1353999999999999, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"196.4675113","SlogP_VSA3":"44.72922237","SlogP_VSA4":"0.0","SlogP_VSA5":"176.7531769","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Pye","Structurally_Unique_ID":"1874","TPSA":"182.71","T_PAMPA":"","VSA_EState1":"595.4784315","VSA_EState10":"0.0","VSA_EState2":"110.1336722","VSA_EState3":"3.95303892","VSA_EState4":"-2.913830077","VSA_EState5":"-39.09332991","VSA_EState6":"-64.83535101","VSA_EState7":"-43.03528364","VSA_EState8":"-84.60401469","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"8","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.44312037"},"row_index":59,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.03e-16","BCUT2D_CHGLO":"-2.724531013","BCUT2D_LOGPHI":"-2.27e-16","BCUT2D_LOGPLOW":"-2.85743606","BCUT2D_MRHI":"-6.91e-17","BCUT2D_MRLOW":"-1.131365533","BCUT2D_MWHI":"6.25e-16","BCUT2D_MWLOW":"-0.249291935","BalabanJ":"4.134054739","BertzCT":"5331.371563","CHCl3_3DPSA":"116.0","Caco2":"","Chi0":"121.4088127","Chi0n":"114.2519434","Chi0v":"32.25194338","Chi1":"63.67710333","Chi1n":"57.11192874","Chi1v":"16.20368045","Chi2n":"10.97928401","Chi2v":"10.97928401","Chi3n":"7.195267641","Chi3v":"7.195267641","Chi4n":"4.193313412","Chi4v":"4.193313412","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"355.7424429","EState_VSA10":"32.89820535","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"79.56443736","ExactMolWt":"938.6204762","FpDensityMorgan1":"0.567164179","FpDensityMorgan2":"0.985074627","FpDensityMorgan3":"1.402985075","FractionCSP3":"0.72","H2O_3DPSA":"116.0","HELM":"PEPTIDE1875{[Me_dAbu].[Me_Nle].[Me_dAbu].[Me_dNle].[Me_Nle].[Me_dA].[dP].[meY]}$PEPTIDE1875,PEPTIDE1875,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1875{[Me_dAbu].[Me_Nle].[Me_dAbu].[Me_dNle].[Me_Nle].[Me_dA].[dP].[meY]}$PEPTIDE1875,PEPTIDE1875,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"67","HeavyAtomMolWt":"856.597","ID":"1875","Ipc":"6.74e+51","Kappa1":"10.73923643","Kappa2":"25.78555066","Kappa3":"13.06526926","LabuteASA":"514.936525","MDCK":"","MaxAbsEStateIndex":"17.32061424","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.32061424","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"2.019798464","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.817977422","MinPartialCharge":"-0.507966645","MolLogP":"4.1388","MolMR":"257.2828","MolWt":"939.253","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"376","Original_Name_in_Source_Literature":"cpd.8.12","PAMPA":"-5.48","PC1":"0.365145645","PC2":"0.418856473","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"84.58184741","PEOE_VSA7":"69.11065533","PEOE_VSA8":"156.2829133","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-5.48","RRCK":"-5.4","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"70.72","RingCount":"3","SMILES":"CCCC[C@H]1C(=O)N(C)[C@H](CC)C(=O)N(C)[C@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@H](C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC)C(=O)N1C","SMR_VSA1":"154.4965487","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"0.0","SMR_VSA5":"178.4754411","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dAbu', 'Me_Nle', 'Me_dAbu', 'Me_dNle', 'Me_Nle', 'Me_dA', 'dP', 'meY']","Sequence_LogP":"[0.5255000000000001, 1.3057, 0.5255000000000001, 1.3057, 1.3057, 0.1353999999999999, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"196.4675113","SlogP_VSA3":"44.72922237","SlogP_VSA4":"0.0","SlogP_VSA5":"240.554271","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Pye","Structurally_Unique_ID":"1875","TPSA":"182.71","T_PAMPA":"","VSA_EState1":"731.7545266","VSA_EState10":"0.0","VSA_EState2":"113.2239109","VSA_EState3":"3.946817985","VSA_EState4":"-3.10721683","VSA_EState5":"-42.65136893","VSA_EState6":"-70.05145026","VSA_EState7":"-91.72644554","VSA_EState8":"-87.55544054","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"8","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.304153386"},"row_index":60,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.35e-16","BCUT2D_CHGLO":"-2.722165222","BCUT2D_LOGPHI":"-2.21e-16","BCUT2D_LOGPLOW":"-2.858778083","BCUT2D_MRHI":"-9.2e-17","BCUT2D_MRLOW":"-1.113169181","BCUT2D_MWHI":"4.48e-16","BCUT2D_MWLOW":"-0.249283335","BalabanJ":"4.182571569","BertzCT":"5283.371563","CHCl3_3DPSA":"135.0","Caco2":"","Chi0":"121.4088127","Chi0n":"114.2519434","Chi0v":"32.25194338","Chi1":"63.67710333","Chi1n":"57.11192874","Chi1v":"16.20368045","Chi2n":"10.97928401","Chi2v":"10.97928401","Chi3n":"7.25116934","Chi3v":"7.25116934","Chi4n":"4.327333178","Chi4v":"4.327333178","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"355.7424429","EState_VSA10":"35.63972246","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"76.82292025","ExactMolWt":"938.6204762","FpDensityMorgan1":"0.52238806","FpDensityMorgan2":"0.880597015","FpDensityMorgan3":"1.253731343","FractionCSP3":"0.72","H2O_3DPSA":"134.0","HELM":"PEPTIDE1876{[Me_dAbu].[Me_Nva].[Me_dNva].[Me_dNva].[Me_Nva].[Me_dNva].[dP].[meY]}$PEPTIDE1876,PEPTIDE1876,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1876{[Me_dAbu].[Me_Nva].[Me_dNva].[Me_dNva].[Me_Nva].[Me_dNva].[dP].[meY]}$PEPTIDE1876,PEPTIDE1876,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"67","HeavyAtomMolWt":"856.597","ID":"1876","Ipc":"5.610000000000001e+52","Kappa1":"10.73923643","Kappa2":"25.78555066","Kappa3":"12.86157314","LabuteASA":"514.936525","MDCK":"","MaxAbsEStateIndex":"17.36764476","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.36764476","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"2.037911361","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-7.755128603","MinPartialCharge":"-0.507966645","MolLogP":"4.1388","MolMR":"257.2828","MolWt":"939.253","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"27","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"376","Original_Name_in_Source_Literature":"cpd.8.13","PAMPA":"-5.4","PC1":"0.276532222","PC2":"0.545533019","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"85.06081463","PEOE_VSA7":"68.63168812","PEOE_VSA8":"156.2829133","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-5.4","RRCK":"-5.14","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"73.92","RingCount":"3","SMILES":"CCC[C@H]1C(=O)N(C)[C@H](CCC)C(=O)N(C)[C@H](CCC)C(=O)N(C)[C@@H](CCC)C(=O)N(C)[C@H](CCC)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC)C(=O)N1C","SMR_VSA1":"154.4965487","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"0.0","SMR_VSA5":"178.4754411","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dAbu', 'Me_Nva', 'Me_dNva', 'Me_dNva', 'Me_Nva', 'Me_dNva', 'dP', 'meY']","Sequence_LogP":"[0.5255000000000001, 0.9156, 0.9156, 0.9156, 0.9156, 0.9156, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"196.4675113","SlogP_VSA3":"44.72922237","SlogP_VSA4":"0.0","SlogP_VSA5":"240.554271","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Pye","Structurally_Unique_ID":"1876","TPSA":"182.71","T_PAMPA":"","VSA_EState1":"733.449309","VSA_EState10":"0.0","VSA_EState2":"113.6294435","VSA_EState3":"3.946587687","VSA_EState4":"-3.137798417","VSA_EState5":"-43.02792729","VSA_EState6":"-70.66005874","VSA_EState7":"-92.76538898","VSA_EState8":"-87.60083342","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"8","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.304153386"},"row_index":61,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.19e-16","BCUT2D_CHGLO":"-2.733493431","BCUT2D_LOGPHI":"-2.4e-16","BCUT2D_LOGPLOW":"-2.859722105","BCUT2D_MRHI":"-1.21e-16","BCUT2D_MRLOW":"-1.131875007","BCUT2D_MWHI":"3.47e-16","BCUT2D_MWLOW":"-0.249291935","BalabanJ":"4.368454648","BertzCT":"5813.716195","CHCl3_3DPSA":"102.0","Caco2":"","Chi0":"133.9088127","Chi0n":"126.7519434","Chi0v":"34.75194338","Chi1":"69.92710333","Chi1n":"63.36192874","Chi1v":"17.45368045","Chi2n":"11.60428401","Chi2v":"11.60428401","Chi3n":"7.56366934","Chi3v":"7.56366934","Chi4n":"4.483583178","Chi4v":"4.483583178","Detection_Limit_1":"< -8","Detection_Limit_2":"< -7","EPSA":"","EState_VSA1":"387.6070674","EState_VSA10":"35.63972246","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"90.53050581","ExactMolWt":"1008.698727","FpDensityMorgan1":"0.5","FpDensityMorgan2":"0.847222222","FpDensityMorgan3":"1.208333333","FractionCSP3":"0.745454545","H2O_3DPSA":"101.0","HELM":"PEPTIDE1877{[Me_dAbu].[Me_Nle].[Me_dNle].[Me_dNle].[Me_Nle].[Me_dNle].[dP].[meY]}$PEPTIDE1877,PEPTIDE1877,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1877{[Me_dAbu].[Me_Nle].[Me_dNle].[Me_dNle].[Me_Nle].[Me_dNle].[dP].[meY]}$PEPTIDE1877,PEPTIDE1877,1:R1-8:R2$$$","HallKierAlpha":"-5.22","HeavyAtomCount":"72","HeavyAtomMolWt":"916.652","ID":"1877","Ipc":"1.9499999999999998e+60","Kappa1":"11.17815441","Kappa2":"29.47165475","Kappa3":"14.94667684","LabuteASA":"560.8109406","MDCK":"","MaxAbsEStateIndex":"17.78279042","MaxAbsPartialCharge":"0.507966645","MaxEStateIndex":"17.78279042","MaxPartialCharge":"0.29309207","MinAbsEStateIndex":"2.118198672","MinAbsPartialCharge":"0.29309207","MinEStateIndex":"-8.166335373","MinPartialCharge":"-0.507966645","MolLogP":"6.0893","MolMR":"280.3678","MolWt":"1009.388","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"1","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"9","NumHDonors":"1","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"406","Original_Name_in_Source_Literature":"cpd.8.14","PAMPA":"-8.0","PC1":"-1.299374878","PC2":"0.912555399","PEOE_VSA1":"44.30808604","PEOE_VSA10":"53.89265158","PEOE_VSA11":"0.0","PEOE_VSA12":"47.25743783","PEOE_VSA13":"1.431199657","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"116.9254391","PEOE_VSA7":"68.63168812","PEOE_VSA8":"169.9904988","PEOE_VSA9":"16.44910267","PSA":"","Permeability":"-8.0","RRCK":"-7.0","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"89.71","RingCount":"3","SMILES":"CCCC[C@H]1C(=O)N(C)[C@H](CCCC)C(=O)N(C)[C@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@H](CCCC)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC)C(=O)N1C","SMR_VSA1":"168.2041343","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"39.19927785","SMR_VSA4":"0.0","SMR_VSA5":"210.3400656","SMR_VSA6":"55.32764799","SMR_VSA7":"29.73312632","SMR_VSA8":"0","SMR_VSA9":"5.749511833","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dAbu', 'Me_Nle', 'Me_dNle', 'Me_dNle', 'Me_Nle', 'Me_dNle', 'dP', 'meY']","Sequence_LogP":"[0.5255000000000001, 1.3057, 1.3057, 1.3057, 1.3057, 1.3057, 0.2794999999999998, 1.0637999999999996]","Sequence_TPSA":"[20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 20.31, 40.540000000000006]","SlogP_VSA1":"0.0","SlogP_VSA10":"0.0","SlogP_VSA11":"5.749511833","SlogP_VSA12":"0.0","SlogP_VSA2":"196.4675113","SlogP_VSA3":"44.72922237","SlogP_VSA4":"0.0","SlogP_VSA5":"286.126481","SlogP_VSA6":"24.16967483","SlogP_VSA7":"0.0","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2017_Pye","Structurally_Unique_ID":"1877","TPSA":"182.71","T_PAMPA":"","VSA_EState1":"830.5144748","VSA_EState10":"0.0","VSA_EState2":"115.2198867","VSA_EState3":"3.94237965","VSA_EState4":"-3.249980001","VSA_EState5":"-45.02218034","VSA_EState6":"-73.54205665","VSA_EState7":"-128.6072699","VSA_EState8":"-89.17192094","VSA_EState9":"0.0","Version":"1.0","Year":"2017","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"1","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"8","fr_NH1":"0","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"7","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"1","fr_phenol_noOrthoHbond":"1","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.182069406"},"row_index":62,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.33e-16","BCUT2D_CHGLO":"-2.757388547","BCUT2D_LOGPHI":"-6.67e-17","BCUT2D_LOGPLOW":"-2.883790314","BCUT2D_MRHI":"2.23e-16","BCUT2D_MRLOW":"-1.135222505","BCUT2D_MWHI":"3.49e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.815930418","BertzCT":"6001.341944","CHCl3_3DPSA":"155.0","Caco2":"-5.89","Chi0":"127.5276149","Chi0n":"117.2412987","Chi0v":"37.24129868","Chi1":"68.22924446","Chi1n":"58.97464038","Chi1v":"19.22475131","Chi2n":"13.29539225","Chi2v":"13.29539225","Chi3n":"8.228740996","Chi3v":"8.228740996","Chi4n":"4.908819098","Chi4v":"4.908819098","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"393.9874989","EState_VSA10":"37.13373158","EState_VSA11":"56.3220798","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"72.71064458","ExactMolWt":"1095.598024","FpDensityMorgan1":"0.730769231","FpDensityMorgan2":"1.358974359","FpDensityMorgan3":"1.961538462","FractionCSP3":"0.625","H2O_3DPSA":"160.0","HELM":"PEPTIDE1960{[meL].[meA].[meF].T.[meL].[Phe(4-CF3)].P.[Asp_piperidide]}$PEPTIDE1960,PEPTIDE1960,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1960{[meL].[meA].[meF].T.[meL].[Phe(4-CF3)].P.[Asp_piperidide]}$PEPTIDE1960,PEPTIDE1960,1:R1-8:R2$$$","HallKierAlpha":"-6.58","HeavyAtomCount":"78","HeavyAtomMolWt":"1015.663","ID":"1960","Ipc":"1.51e+57","Kappa1":"14.66216418","Kappa2":"27.3362496","Kappa3":"15.79906234","LabuteASA":"568.1400645","MDCK":"","MaxAbsEStateIndex":"17.23527051","MaxAbsPartialCharge":"0.415909837","MaxEStateIndex":"17.23527051","MaxPartialCharge":"0.415909837","MinAbsEStateIndex":"2.054673579","MinAbsPartialCharge":"0.390716755","MinEStateIndex":"-7.625002368","MinPartialCharge":"-0.390716755","MolLogP":"3.1531","MolMR":"283.3659","MolWt":"1096.303","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"19","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"430","Original_Name_in_Source_Literature":"pd135","PAMPA":"","PC1":"-3.148365637","PC2":"1.409526037","PEOE_VSA1":"50.43770664","PEOE_VSA10":"48.14313975","PEOE_VSA11":"4.235526235","PEOE_VSA12":"54.59581722","PEOE_VSA13":"0.0","PEOE_VSA14":"6.176298517","PEOE_VSA2":"43.15083466","PEOE_VSA3":"0.0","PEOE_VSA4":"13.17124514","PEOE_VSA5":"0.0","PEOE_VSA6":"69.70449942","PEOE_VSA7":"93.31391431","PEOE_VSA8":"139.6437327","PEOE_VSA9":"42.69004843","PSA":"","Permeability":"-5.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N1C","SMR_VSA1":"169.8440645","SMR_VSA10":"53.16461756","SMR_VSA2":"1.431199657","SMR_VSA3":"45.32889844","SMR_VSA4":"11.78791537","SMR_VSA5":"165.240058","SMR_VSA6":"47.39388665","SMR_VSA7":"71.07212284","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meL', 'meA', 'meF', 'T', 'meL', 'Phe(4-CF3)', 'P', 'Asp_piperidide']","Sequence_LogP":"[1.1616, 0.1353999999999999, 1.3581999999999996, -0.1918000000000002, 1.1616, 2.0348, 0.2794999999999998, 0.1758999999999995]","Sequence_TPSA":"[20.31, 20.31, 20.31, 38.33, 20.31, 29.1, 20.31, 49.41]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"13.17124514","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"190.7211282","SlogP_VSA3":"62.07298298","SlogP_VSA4":"11.78791537","SlogP_VSA5":"212.9627567","SlogP_VSA6":"54.38176837","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_CHUGAI","Structurally_Unique_ID":"1960","TPSA":"229.39","T_PAMPA":"","VSA_EState1":"765.1608209","VSA_EState10":"0.0","VSA_EState2":"135.9576089","VSA_EState3":"-5.373078742","VSA_EState4":"-9.681029128","VSA_EState5":"-57.59036254","VSA_EState6":"-83.66285825","VSA_EState7":"-76.95139144","VSA_EState8":"-80.60970973","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"9","fr_C_O_noCOO":"9","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"3","fr_allylic_oxid":"0","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":"0","fr_ether":"0","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":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.271849032"},"row_index":63,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.75e-16","BCUT2D_CHGLO":"-2.758946415","BCUT2D_LOGPHI":"-1.25e-16","BCUT2D_LOGPLOW":"-2.876161719","BCUT2D_MRHI":"4.24e-17","BCUT2D_MRLOW":"-1.136005512","BCUT2D_MWHI":"1.82e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.349208226","BertzCT":"5704.172296","CHCl3_3DPSA":"168.0","Caco2":"-5.8","Chi0":"127.5635132","Chi0n":"117.7412987","Chi0v":"35.74129868","Chi1":"67.30381798","Chi1n":"58.97464038","Chi1v":"18.22475131","Chi2n":"12.67039225","Chi2v":"12.67039225","Chi3n":"7.728740996","Chi3v":"7.728740996","Chi4n":"4.596319098","Chi4v":"4.596319098","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"377.8096958","EState_VSA10":"31.65069736","EState_VSA11":"56.3220798","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"80.93519592","ExactMolWt":"1061.613674","FpDensityMorgan1":"0.746666667","FpDensityMorgan2":"1.333333333","FpDensityMorgan3":"1.893333333","FractionCSP3":"0.716981132","H2O_3DPSA":"175.0","HELM":"PEPTIDE1961{[meL].T.P.[meA].[Phe(4-CF3)].[meL].[meL].[Asp_piperidide]}$PEPTIDE1961,PEPTIDE1961,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1961{[meL].T.P.[meA].[Phe(4-CF3)].[meL].[meL].[Asp_piperidide]}$PEPTIDE1961,PEPTIDE1961,1:R1-8:R2$$$","HallKierAlpha":"-5.8","HeavyAtomCount":"75","HeavyAtomMolWt":"979.63","ID":"1961","Ipc":"7.580000000000001e+56","Kappa1":"13.53649092","Kappa2":"26.79991089","Kappa3":"16.11187702","LabuteASA":"554.9877376","MDCK":"","MaxAbsEStateIndex":"17.5634613","MaxAbsPartialCharge":"0.415909837","MaxEStateIndex":"17.5634613","MaxPartialCharge":"0.415909837","MinAbsEStateIndex":"2.525085518","MinAbsPartialCharge":"0.390716753","MinEStateIndex":"-7.955926675","MinPartialCharge":"-0.390716753","MolLogP":"2.9565","MolMR":"272.6749","MolWt":"1062.286","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"19","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"4","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"420","Original_Name_in_Source_Literature":"pd136","PAMPA":"","PC1":"-3.829546269","PC2":"-0.102175459","PEOE_VSA1":"50.43770664","PEOE_VSA10":"48.14313975","PEOE_VSA11":"4.235526235","PEOE_VSA12":"54.59581722","PEOE_VSA13":"0.0","PEOE_VSA14":"6.176298517","PEOE_VSA2":"43.15083466","PEOE_VSA3":"0.0","PEOE_VSA4":"13.17124514","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"100.0173454","PEOE_VSA8":"142.8661177","PEOE_VSA9":"35.83625565","PSA":"","Permeability":"-5.8","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N1C","SMR_VSA1":"172.5855816","SMR_VSA10":"53.16461756","SMR_VSA2":"1.431199657","SMR_VSA3":"45.32889844","SMR_VSA4":"17.68187306","SMR_VSA5":"178.9438422","SMR_VSA6":"47.39388665","SMR_VSA7":"35.29657781","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meL', 'T', 'P', 'meA', 'Phe(4-CF3)', 'meL', 'meL', 'Asp_piperidide']","Sequence_LogP":"[1.1616, -0.1918000000000002, 0.2794999999999998, 0.1353999999999999, 2.0348, 1.1616, 1.1616, 0.1758999999999995]","Sequence_TPSA":"[20.31, 38.33, 20.31, 20.31, 29.1, 20.31, 20.31, 49.41]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"13.17124514","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"190.7211282","SlogP_VSA3":"55.70005808","SlogP_VSA4":"17.68187306","SlogP_VSA5":"230.2175314","SlogP_VSA6":"24.16967483","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_CHUGAI","Structurally_Unique_ID":"1961","TPSA":"229.39","T_PAMPA":"","VSA_EState1":"778.1090066","VSA_EState10":"0.0","VSA_EState2":"134.9584264","VSA_EState3":"-5.737423073","VSA_EState4":"-6.648280576","VSA_EState5":"-65.40368117","VSA_EState6":"-72.46457433","VSA_EState7":"-78.34266612","VSA_EState8":"-93.47080778","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"9","fr_C_O_noCOO":"9","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"3","fr_allylic_oxid":"0","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":"0","fr_ether":"0","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":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.267962304"},"row_index":64,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.4e-16","BCUT2D_CHGLO":"-2.757431065","BCUT2D_LOGPHI":"-1.29e-16","BCUT2D_LOGPLOW":"-2.895185126","BCUT2D_MRHI":"-6.14e-17","BCUT2D_MRLOW":"-1.135803","BCUT2D_MWHI":"2e-15","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.331498105","BertzCT":"5815.680718","CHCl3_3DPSA":"181.0","Caco2":"-5.72","Chi0":"130.0635132","Chi0n":"120.2412987","Chi0v":"36.24129868","Chi1":"68.63116825","Chi1n":"60.17185398","Chi1v":"18.52753771","Chi2n":"12.72317865","Chi2v":"12.72317865","Chi3n":"7.545445406","Chi3v":"7.545445406","Chi4n":"4.56664192","Chi4v":"4.56664192","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"383.7966239","EState_VSA10":"41.3281743","EState_VSA11":"56.3220798","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"74.08140313","ExactMolWt":"1075.629325","FpDensityMorgan1":"0.710526316","FpDensityMorgan2":"1.223684211","FpDensityMorgan3":"1.75","FractionCSP3":"0.722222222","H2O_3DPSA":"176.0","HELM":"PEPTIDE1964{P.[meL].[Phe(4-CF3)].T.[meL].L.L.[Asp_piperidide]}$PEPTIDE1964,PEPTIDE1964,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1964{P.[meL].[Phe(4-CF3)].T.[meL].L.L.[Asp_piperidide]}$PEPTIDE1964,PEPTIDE1964,1:R1-8:R2$$$","HallKierAlpha":"-5.8","HeavyAtomCount":"76","HeavyAtomMolWt":"991.641","ID":"1964","Ipc":"1.1e+57","Kappa1":"13.60329818","Kappa2":"28.00820478","Kappa3":"17.62219532","LabuteASA":"563.858791","MDCK":"","MaxAbsEStateIndex":"17.06389431","MaxAbsPartialCharge":"0.415909837","MaxEStateIndex":"17.06389431","MaxPartialCharge":"0.415909837","MinAbsEStateIndex":"2.435633729","MinAbsPartialCharge":"0.390716755","MinEStateIndex":"-7.760051977","MinPartialCharge":"-0.390716755","MolLogP":"3.2983","MolMR":"277.2013","MolWt":"1076.313","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"19","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"6","NumHeteroatoms":"22","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"426","Original_Name_in_Source_Literature":"pd139","PAMPA":"","PC1":"-4.588376642","PC2":"-0.194909721","PEOE_VSA1":"51.25751388","PEOE_VSA10":"48.14313975","PEOE_VSA11":"7.059210392","PEOE_VSA12":"54.59581722","PEOE_VSA13":"0.0","PEOE_VSA14":"6.176298517","PEOE_VSA2":"43.15083466","PEOE_VSA3":"0.0","PEOE_VSA4":"13.17124514","PEOE_VSA5":"0.0","PEOE_VSA6":"66.89997435","PEOE_VSA7":"105.4323359","PEOE_VSA8":"128.9144639","PEOE_VSA9":"35.83625565","PSA":"","Permeability":"-5.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C[C@@H](C(=O)N2CCCCC2)NC1=O","SMR_VSA1":"175.4092658","SMR_VSA10":"53.16461756","SMR_VSA2":"1.431199657","SMR_VSA3":"46.14870569","SMR_VSA4":"23.57583074","SMR_VSA5":"192.1686593","SMR_VSA6":"33.44223285","SMR_VSA7":"35.29657781","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'meL', 'Phe(4-CF3)', 'T', 'meL', 'L', 'L', 'Asp_piperidide']","Sequence_LogP":"[0.2794999999999998, 1.1616, 2.0348, -0.1918000000000002, 1.1616, 0.8193999999999995, 0.8193999999999995, 0.1758999999999995]","Sequence_TPSA":"[20.31, 20.31, 29.1, 38.33, 20.31, 29.1, 29.1, 49.41]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"13.17124514","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"166.969655","SlogP_VSA3":"55.70005808","SlogP_VSA4":"23.57583074","SlogP_VSA5":"243.4423484","SlogP_VSA6":"24.16967483","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_CHUGAI","Structurally_Unique_ID":"1964","TPSA":"246.97","T_PAMPA":"","VSA_EState1":"795.1079792","VSA_EState10":"0.0","VSA_EState2":"140.9715001","VSA_EState3":"-12.26243359","VSA_EState4":"-6.635778502","VSA_EState5":"-71.68366838","VSA_EState6":"-72.71447795","VSA_EState7":"-85.15132343","VSA_EState8":"-85.38179743","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"9","fr_C_O_noCOO":"9","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"2","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"3","fr_allylic_oxid":"0","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":"0","fr_ether":"0","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":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.178418468"},"row_index":65,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.53e-16","BCUT2D_CHGLO":"-2.756778173","BCUT2D_LOGPHI":"-1.81e-16","BCUT2D_LOGPLOW":"-2.883910104","BCUT2D_MRHI":"-6.89e-18","BCUT2D_MRLOW":"-1.136010483","BCUT2D_MWHI":"1.2e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"4.195732517","BertzCT":"5917.040739","CHCl3_3DPSA":"179.0","Caco2":"-5.96","Chi0":"135.27062","Chi0n":"125.149547","Chi0v":"37.14954697","Chi1":"71.04959989","Chi1n":"62.35649547","Chi1v":"18.6593928","Chi2n":"12.84529242","Chi2v":"12.84529242","Chi3n":"7.360651545","Chi3v":"7.360651545","Chi4n":"4.352811412","Chi4v":"4.352811412","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"391.6926023","EState_VSA10":"37.17481511","EState_VSA11":"56.3220798","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"83.67671303","ExactMolWt":"1107.655539","FpDensityMorgan1":"0.769230769","FpDensityMorgan2":"1.358974359","FpDensityMorgan3":"1.91025641","FractionCSP3":"0.727272727","H2O_3DPSA":"177.0","HELM":"PEPTIDE1968{[Ser(tBu)].[meL].[Et_Gly].T.[meL].[meL].[Phe(4-CF3)].[Asp_piperidide]}$PEPTIDE1968,PEPTIDE1968,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1968{[Ser(tBu)].[meL].[Et_Gly].T.[meL].[meL].[Phe(4-CF3)].[Asp_piperidide]}$PEPTIDE1968,PEPTIDE1968,1:R1-8:R2$$$","HallKierAlpha":"-5.84","HeavyAtomCount":"78","HeavyAtomMolWt":"1019.651","ID":"1968","Ipc":"4.4500000000000005e+58","Kappa1":"13.89571608","Kappa2":"29.39598697","Kappa3":"19.80817525","LabuteASA":"582.1149064","MDCK":"","MaxAbsEStateIndex":"17.45568768","MaxAbsPartialCharge":"0.415909837","MaxEStateIndex":"17.45568768","MaxPartialCharge":"0.415909837","MinAbsEStateIndex":"2.530999446","MinAbsPartialCharge":"0.390716756","MinEStateIndex":"-7.916863567","MinPartialCharge":"-0.390716756","MolLogP":"3.267","MolMR":"285.5976","MolWt":"1108.355","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"440","Original_Name_in_Source_Literature":"pd143","PAMPA":"","PC1":"-5.032723369","PC2":"0.587301317","PEOE_VSA1":"55.58447321","PEOE_VSA10":"42.12524728","PEOE_VSA11":"5.647368313","PEOE_VSA12":"54.59581722","PEOE_VSA13":"0.0","PEOE_VSA14":"6.176298517","PEOE_VSA2":"43.15083466","PEOE_VSA3":"0.0","PEOE_VSA4":"13.17124514","PEOE_VSA5":"0.0","PEOE_VSA6":"53.19619012","PEOE_VSA7":"107.827172","PEOE_VSA8":"138.6318079","PEOE_VSA9":"58.60542706","PSA":"","Permeability":"-5.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CCN1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C1=O","SMR_VSA1":"185.5880794","SMR_VSA10":"53.16461756","SMR_VSA2":"1.431199657","SMR_VSA3":"45.73880207","SMR_VSA4":"17.68187306","SMR_VSA5":"186.3368271","SMR_VSA6":"53.47390468","SMR_VSA7":"35.29657781","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Ser(tBu)', 'meL', 'Et_Gly', 'T', 'meL', 'meL', 'Phe(4-CF3)', 'Asp_piperidide']","Sequence_LogP":"[0.5883999999999996, 1.1616, 0.1369999999999998, -0.1918000000000002, 1.1616, 1.1616, 2.0348, 0.1758999999999995]","Sequence_TPSA":"[38.33, 20.31, 20.31, 38.33, 20.31, 20.31, 29.1, 49.41]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"13.17124514","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"191.4843949","SlogP_VSA3":"60.43692103","SlogP_VSA4":"17.68187306","SlogP_VSA5":"244.8811507","SlogP_VSA6":"24.16967483","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_CHUGAI","Structurally_Unique_ID":"1968","TPSA":"247.41","T_PAMPA":"","VSA_EState1":"832.2312287","VSA_EState10":"0.0","VSA_EState2":"137.7977078","VSA_EState3":"-9.309946994","VSA_EState4":"-13.21475805","VSA_EState5":"-66.7363817","VSA_EState6":"-67.1767003","VSA_EState7":"-66.71895491","VSA_EState8":"-119.8721945","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"9","fr_C_O_noCOO":"9","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"4","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"3","fr_allylic_oxid":"0","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","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":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.191956175"},"row_index":66,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.19e-16","BCUT2D_CHGLO":"-2.757485175","BCUT2D_LOGPHI":"-1.46e-16","BCUT2D_LOGPLOW":"-2.889583693","BCUT2D_MRHI":"-5.67e-18","BCUT2D_MRLOW":"-1.136008456","BCUT2D_MWHI":"9.25e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"4.244793361","BertzCT":"6035.661281","CHCl3_3DPSA":"180.0","Caco2":"-5.72","Chi0":"137.77062","Chi0n":"127.649547","Chi0v":"37.64954697","Chi1":"72.29959989","Chi1n":"63.60649547","Chi1v":"18.9093928","Chi2n":"12.97029242","Chi2v":"12.97029242","Chi3n":"7.416553245","Chi3v":"7.416553245","Chi4n":"4.383713112","Chi4v":"4.383713112","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"398.0655272","EState_VSA10":"41.28709077","EState_VSA11":"56.3220798","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.845671145","EState_VSA9":"82.30595447","ExactMolWt":"1121.671189","FpDensityMorgan1":"0.784810127","FpDensityMorgan2":"1.367088608","FpDensityMorgan3":"1.911392405","FractionCSP3":"0.732142857","H2O_3DPSA":"183.0","HELM":"PEPTIDE1972{[meL].[Phe(4-CF3)].[meL].[meL].[Ser(tBu)].[Pr_Gly].T.[Asp_piperidide]}$PEPTIDE1972,PEPTIDE1972,1:R1-8:R2$$$","HELM_URL":"PEPTIDE1972{[meL].[Phe(4-CF3)].[meL].[meL].[Ser(tBu)].[Pr_Gly].T.[Asp_piperidide]}$PEPTIDE1972,PEPTIDE1972,1:R1-8:R2$$$","HallKierAlpha":"-5.84","HeavyAtomCount":"79","HeavyAtomMolWt":"1031.662","ID":"1972","Ipc":"6.1899999999999995e+60","Kappa1":"13.96551635","Kappa2":"30.11067899","Kappa3":"20.64775647","LabuteASA":"591.2897895","MDCK":"","MaxAbsEStateIndex":"17.73851768","MaxAbsPartialCharge":"0.415909837","MaxEStateIndex":"17.73851768","MaxPartialCharge":"0.415909837","MinAbsEStateIndex":"2.481420886","MinAbsPartialCharge":"0.390716898","MinEStateIndex":"-8.152546234","MinPartialCharge":"-0.390716898","MolLogP":"3.6571","MolMR":"290.2146","MolWt":"1122.382","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"20","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"11","NumHDonors":"5","NumHeteroatoms":"23","NumRadicalElectrons":"0","NumRotatableBonds":"26","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"446","Original_Name_in_Source_Literature":"pd147","PAMPA":"","PC1":"-5.335010795","PC2":"0.660896916","PEOE_VSA1":"55.58447321","PEOE_VSA10":"42.12524728","PEOE_VSA11":"5.647368313","PEOE_VSA12":"54.59581722","PEOE_VSA13":"0.0","PEOE_VSA14":"6.176298517","PEOE_VSA2":"43.15083466","PEOE_VSA3":"0.0","PEOE_VSA4":"13.17124514","PEOE_VSA5":"0.0","PEOE_VSA6":"60.04808224","PEOE_VSA7":"107.3482047","PEOE_VSA8":"141.373325","PEOE_VSA9":"58.60542706","PSA":"","Permeability":"-5.72","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CCCN1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C1=O","SMR_VSA1":"188.3295965","SMR_VSA10":"53.16461756","SMR_VSA2":"1.431199657","SMR_VSA3":"45.73880207","SMR_VSA4":"17.68187306","SMR_VSA5":"192.709752","SMR_VSA6":"53.47390468","SMR_VSA7":"35.29657781","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meL', 'Phe(4-CF3)', 'meL', 'meL', 'Ser(tBu)', 'Pr_Gly', 'T', 'Asp_piperidide']","Sequence_LogP":"[1.1616, 2.0348, 1.1616, 1.1616, 0.5883999999999996, 0.5271000000000001, -0.1918000000000002, 0.1758999999999995]","Sequence_TPSA":"[20.31, 29.1, 20.31, 20.31, 38.33, 20.31, 38.33, 49.41]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"13.17124514","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"191.4843949","SlogP_VSA3":"60.43692103","SlogP_VSA4":"17.68187306","SlogP_VSA5":"253.9955928","SlogP_VSA6":"24.16967483","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_CHUGAI","Structurally_Unique_ID":"1972","TPSA":"247.41","T_PAMPA":"","VSA_EState1":"852.2856738","VSA_EState10":"0.0","VSA_EState2":"138.2043178","VSA_EState3":"-9.391104277","VSA_EState4":"-13.40213819","VSA_EState5":"-67.4641577","VSA_EState6":"-67.91658823","VSA_EState7":"-73.31331238","VSA_EState8":"-120.7526907","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"9","fr_C_O_noCOO":"9","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"3","fr_Ndealkylation2":"1","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"3","fr_allylic_oxid":"0","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","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":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"1","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.180016337"},"row_index":67,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.86e-16","BCUT2D_CHGLO":"-2.718895914","BCUT2D_LOGPHI":"-1.9e-16","BCUT2D_LOGPLOW":"-2.907320188","BCUT2D_MRHI":"-1.96e-16","BCUT2D_MRLOW":"-1.134756367","BCUT2D_MWHI":"1.29e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"6.696493382","BertzCT":"3920.013422","CHCl3_3DPSA":"216.0","Caco2":"-10.0","Chi0":"98.44471109","Chi0n":"91.75194338","Chi0v":"25.75194338","Chi1":"51.3337333","Chi1n":"45.15078313","Chi1v":"12.66482607","Chi2n":"8.252957363","Chi2v":"8.252957363","Chi3n":"4.670618724","Chi3v":"4.670618724","Chi4n":"2.593316574","Chi4v":"2.593316574","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","EPSA":"","EState_VSA1":"275.2493382","EState_VSA10":"14.38984708","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"81.26386409","ExactMolWt":"766.4952757","FpDensityMorgan1":"0.611111111","FpDensityMorgan2":"1.018518519","FpDensityMorgan3":"1.425925926","FractionCSP3":"0.783783784","H2O_3DPSA":"217.0","HELM":"PEPTIDE2376{S.I.I.L.G.I.L.G}$PEPTIDE2376,PEPTIDE2376,1:R1-8:R2$$$","HELM_URL":"PEPTIDE2376{S.I.I.L.G.I.L.G}$PEPTIDE2376,PEPTIDE2376,1:R1-8:R2$$$","HallKierAlpha":"-4.28","HeavyAtomCount":"54","HeavyAtomMolWt":"700.454","ID":"2376","Ipc":"1.15e+37","Kappa1":"8.813102664","Kappa2":"23.49318226","Kappa3":"15.59729863","LabuteASA":"412.6358203","MDCK":"","MaxAbsEStateIndex":"16.09045392","MaxAbsPartialCharge":"0.393679072","MaxEStateIndex":"16.09045392","MaxPartialCharge":"0.245135245","MinAbsEStateIndex":"2.46935675","MinAbsPartialCharge":"0.245135245","MinEStateIndex":"-7.083339124","MinPartialCharge":"-0.393679072","MolLogP":"-0.636","MolMR":"201.9644","MolWt":"766.982","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"9","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"9","NumHDonors":"9","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"22","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"308","Original_Name_in_Source_Literature":"ribifolin (1)","PAMPA":"-10.0","PC1":"-0.115800888","PC2":"-1.117133117","PEOE_VSA1":"47.58731502","PEOE_VSA10":"36.10735481","PEOE_VSA11":"11.29473663","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"87.63769588","PEOE_VSA7":"42.21563823","PEOE_VSA8":"61.68413503","PEOE_VSA9":"36.00180729","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"132.89308","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"42.47850683","SMR_VSA4":"29.46978843","SMR_VSA5":"136.4909005","SMR_VSA6":"19.55270461","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['S', 'I', 'I', 'L', 'G', 'I', 'L', 'G']","Sequence_LogP":"[-1.2344000000000002, 0.8193999999999999, 0.8193999999999999, 0.8193999999999995, -0.5953000000000002, 0.8193999999999999, 0.8193999999999995, -0.5953000000000002]","Sequence_TPSA":"[49.33, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"42.47850683","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"109.4575051","SlogP_VSA3":"38.35629747","SlogP_VSA4":"29.46978843","SlogP_VSA5":"178.5167834","SlogP_VSA6":"0.0","SlogP_VSA7":"11.29473663","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2376","TPSA":"253.03","T_PAMPA":"","VSA_EState1":"561.1410128","VSA_EState10":"0.0","VSA_EState2":"124.4518953","VSA_EState3":"-17.89775037","VSA_EState4":"0.0","VSA_EState5":"-67.06909147","VSA_EState6":"-40.77528822","VSA_EState7":"-30.83991889","VSA_EState8":"-73.92752573","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"0","fr_NH1":"8","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.129607852"},"row_index":68,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.51e-16","BCUT2D_CHGLO":"-2.728574304","BCUT2D_LOGPHI":"-2.04e-16","BCUT2D_LOGPLOW":"-2.89725789","BCUT2D_MRHI":"-1.57e-16","BCUT2D_MRLOW":"-1.135083073","BCUT2D_MWHI":"6.62e-17","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"7.14767295","BertzCT":"4241.599923","CHCl3_3DPSA":"175.0","Caco2":"-10.0","Chi0":"105.9447111","Chi0n":"99.25194338","Chi0v":"27.25194338","Chi1":"54.9677079","Chi1n":"48.97996273","Chi1v":"13.33564646","Chi2n":"8.923777756","Chi2v":"8.923777756","Chi3n":"5.254762959","Chi3v":"5.254762959","Chi4n":"2.979486992","Chi4v":"2.979486992","Detection_Limit_1":"","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","EPSA":"","EState_VSA1":"294.947108","EState_VSA10":"17.90202827","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"81.05844648","ExactMolWt":"808.5422259","FpDensityMorgan1":"0.719298246","FpDensityMorgan2":"1.368421053","FpDensityMorgan3":"1.964912281","FractionCSP3":"0.8","H2O_3DPSA":"175.0","HELM":"PEPTIDE2377{S.[meI].I.L.G.I.[meL].[Sar]}$PEPTIDE2377,PEPTIDE2377,1:R1-8:R2$$$","HELM_URL":"PEPTIDE2377{S.[meI].I.L.G.I.[meL].[Sar]}$PEPTIDE2377,PEPTIDE2377,1:R1-8:R2$$$","HallKierAlpha":"-4.28","HeavyAtomCount":"57","HeavyAtomMolWt":"736.487","ID":"2377","Ipc":"2.26e+41","Kappa1":"9.06609425","Kappa2":"23.83105558","Kappa3":"14.87215525","LabuteASA":"440.6162142","MDCK":"","MaxAbsEStateIndex":"16.49313005","MaxAbsPartialCharge":"0.393678931","MaxEStateIndex":"16.49313005","MaxPartialCharge":"0.247479811","MinAbsEStateIndex":"2.698627397","MinAbsPartialCharge":"0.247479811","MinEStateIndex":"-7.343319654","MinPartialCharge":"-0.393678931","MolLogP":"0.3906","MolMR":"215.8463","MolWt":"809.063","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"9","NumHDonors":"6","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"326","Original_Name_in_Source_Literature":"[NMe-ILG]-ribifolin (3)","PAMPA":"-6.66","PC1":"-0.141114171","PC2":"-1.010080001","PEOE_VSA1":"46.35760415","PEOE_VSA10":"36.10735481","PEOE_VSA11":"7.059210392","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"87.63769588","PEOE_VSA7":"42.21563823","PEOE_VSA8":"94.94844273","PEOE_VSA9":"36.00180729","PSA":"","Permeability":"-6.66","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"140.9943808","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"41.24879596","SMR_VSA4":"29.46978843","SMR_VSA5":"136.4909005","SMR_VSA6":"40.48018531","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['S', 'meI', 'I', 'L', 'G', 'I', 'meL', 'Sar']","Sequence_LogP":"[-1.2344000000000002, 1.1616, 0.8193999999999999, 0.8193999999999995, -0.5953000000000002, 0.8193999999999999, 1.1616, -0.2531000000000001]","Sequence_TPSA":"[49.33, 20.31, 29.1, 29.1, 29.1, 29.1, 20.31, 20.31]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"145.084715","SlogP_VSA3":"38.35629747","SlogP_VSA4":"29.46978843","SlogP_VSA5":"190.8536104","SlogP_VSA6":"0.0","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2377","TPSA":"226.66","T_PAMPA":"","VSA_EState1":"620.2148157","VSA_EState10":"0.0","VSA_EState2":"120.0521615","VSA_EState3":"-10.78015394","VSA_EState4":"0.0","VSA_EState5":"-70.40098523","VSA_EState6":"-42.84142098","VSA_EState7":"-31.99650224","VSA_EState8":"-95.41458145","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"5","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":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.169614924"},"row_index":69,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.24e-16","BCUT2D_CHGLO":"-2.719206781","BCUT2D_LOGPHI":"-2.28e-16","BCUT2D_LOGPLOW":"-2.905794227","BCUT2D_MRHI":"-2.15e-16","BCUT2D_MRLOW":"-1.134769362","BCUT2D_MWHI":"7.69e-17","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"6.837681868","BertzCT":"4026.818464","CHCl3_3DPSA":"202.0","Caco2":"-10.0","Chi0":"100.9447111","Chi0n":"94.25194338","Chi0v":"26.25194338","Chi1":"52.54505816","Chi1n":"46.42717633","Chi1v":"12.88843287","Chi2n":"8.476564161","Chi2v":"8.476564161","Chi3n":"4.828065669","Chi3v":"4.828065669","Chi4n":"2.694089197","Chi4v":"2.694089197","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","EPSA":"","EState_VSA1":"281.8152615","EState_VSA10":"11.00715197","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"82.5524556","ExactMolWt":"780.5109258","FpDensityMorgan1":"0.690909091","FpDensityMorgan2":"1.2","FpDensityMorgan3":"1.709090909","FractionCSP3":"0.789473684","H2O_3DPSA":"214.0","HELM":"PEPTIDE2378{S.I.I.L.G.I.L.[Sar]}$PEPTIDE2378,PEPTIDE2378,1:R1-8:R2$$$","HELM_URL":"PEPTIDE2378{S.I.I.L.G.I.L.[Sar]}$PEPTIDE2378,PEPTIDE2378,1:R1-8:R2$$$","HallKierAlpha":"-4.28","HeavyAtomCount":"55","HeavyAtomMolWt":"712.465","ID":"2378","Ipc":"4.88e+38","Kappa1":"8.895978179","Kappa2":"23.59723813","Kappa3":"15.77466321","LabuteASA":"421.9626183","MDCK":"","MaxAbsEStateIndex":"16.13625324","MaxAbsPartialCharge":"0.393679072","MaxEStateIndex":"16.13625324","MaxPartialCharge":"0.245135246","MinAbsEStateIndex":"2.546110036","MinAbsPartialCharge":"0.245135246","MinEStateIndex":"-7.123865505","MinPartialCharge":"-0.393679072","MolLogP":"-0.2938","MolMR":"206.5917","MolWt":"781.009","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"8","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"9","NumHDonors":"8","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"314","Original_Name_in_Source_Literature":"[NMe-G]-ribifolin(4)","PAMPA":"-10.0","PC1":"0.029755681","PC2":"-1.155692133","PEOE_VSA1":"47.17741139","PEOE_VSA10":"36.10735481","PEOE_VSA11":"9.882894548","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"87.63769588","PEOE_VSA7":"42.21563823","PEOE_VSA8":"72.7722376","PEOE_VSA9":"36.00180729","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"135.5935136","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"42.0686032","SMR_VSA4":"29.46978843","SMR_VSA5":"136.4909005","SMR_VSA6":"26.52853151","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['S', 'I', 'I', 'L', 'G', 'I', 'L', 'Sar']","Sequence_LogP":"[-1.2344000000000002, 0.8193999999999999, 0.8193999999999999, 0.8193999999999995, -0.5953000000000002, 0.8193999999999999, 0.8193999999999995, -0.2531000000000001]","Sequence_TPSA":"[49.33, 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":"121.3332417","SlogP_VSA3":"38.35629747","SlogP_VSA4":"29.46978843","SlogP_VSA5":"182.629059","SlogP_VSA6":"0.0","SlogP_VSA7":"9.882894548","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2378","TPSA":"244.24","T_PAMPA":"","VSA_EState1":"580.2485829","VSA_EState10":"0.0","VSA_EState2":"123.2581214","VSA_EState3":"-15.80002074","VSA_EState4":"0.0","VSA_EState5":"-68.10717625","VSA_EState6":"-41.35752773","VSA_EState7":"-31.17749055","VSA_EState8":"-80.73115576","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"7","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":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.137163233"},"row_index":70,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.98e-16","BCUT2D_CHGLO":"-2.719700704","BCUT2D_LOGPHI":"-1.92e-16","BCUT2D_LOGPLOW":"-2.903766381","BCUT2D_MRHI":"-1.43e-16","BCUT2D_MRLOW":"-1.134756408","BCUT2D_MWHI":"1.66e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"6.845722331","BertzCT":"4026.818464","CHCl3_3DPSA":"208.0","Caco2":"-10.0","Chi0":"100.9447111","Chi0n":"94.25194338","Chi0v":"26.25194338","Chi1":"52.54505816","Chi1n":"46.42717633","Chi1v":"12.88843287","Chi2n":"8.476564161","Chi2v":"8.476564161","Chi3n":"4.883967368","Chi3v":"4.883967368","Chi4n":"2.68896012","Chi4v":"2.68896012","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","EPSA":"","EState_VSA1":"281.8152615","EState_VSA10":"12.37791053","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"81.18169705","ExactMolWt":"780.5109258","FpDensityMorgan1":"0.690909091","FpDensityMorgan2":"1.145454545","FpDensityMorgan3":"1.581818182","FractionCSP3":"0.789473684","H2O_3DPSA":"213.0","HELM":"PEPTIDE2379{[meS].I.I.L.G.I.L.G}$PEPTIDE2379,PEPTIDE2379,1:R1-8:R2$$$","HELM_URL":"PEPTIDE2379{[meS].I.I.L.G.I.L.G}$PEPTIDE2379,PEPTIDE2379,1:R1-8:R2$$$","HallKierAlpha":"-4.28","HeavyAtomCount":"55","HeavyAtomMolWt":"712.465","ID":"2379","Ipc":"6.95e+37","Kappa1":"8.895978179","Kappa2":"23.59723813","Kappa3":"15.40875909","LabuteASA":"421.9626183","MDCK":"","MaxAbsEStateIndex":"16.19067349","MaxAbsPartialCharge":"0.393671485","MaxEStateIndex":"16.19067349","MaxPartialCharge":"0.245337038","MinAbsEStateIndex":"2.53185675","MinAbsPartialCharge":"0.245337038","MinEStateIndex":"-7.149542828","MinPartialCharge":"-0.393671485","MolLogP":"-0.2938","MolMR":"206.5917","MolWt":"781.009","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"8","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"9","NumHDonors":"8","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"23","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"314","Original_Name_in_Source_Literature":"[NMe-S]-ribifolin (5)","PAMPA":"-10.0","PC1":"-0.027167705","PC2":"-1.122262499","PEOE_VSA1":"47.17741139","PEOE_VSA10":"36.10735481","PEOE_VSA11":"9.882894548","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"87.63769588","PEOE_VSA7":"42.21563823","PEOE_VSA8":"72.7722376","PEOE_VSA9":"36.00180729","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"135.5935136","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"42.0686032","SMR_VSA4":"29.46978843","SMR_VSA5":"136.4909005","SMR_VSA6":"26.52853151","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meS', 'I', 'I', 'L', 'G', 'I', 'L', 'G']","Sequence_LogP":"[-0.8922000000000003, 0.8193999999999999, 0.8193999999999999, 0.8193999999999995, -0.5953000000000002, 0.8193999999999999, 0.8193999999999995, -0.5953000000000002]","Sequence_TPSA":"[40.540000000000006, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"37.16869347","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"121.3332417","SlogP_VSA3":"38.35629747","SlogP_VSA4":"29.46978843","SlogP_VSA5":"182.629059","SlogP_VSA6":"0.0","SlogP_VSA7":"9.882894548","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2379","TPSA":"244.24","T_PAMPA":"","VSA_EState1":"580.2446614","VSA_EState10":"0.0","VSA_EState2":"123.2723747","VSA_EState3":"-15.79231222","VSA_EState4":"0.0","VSA_EState5":"-68.08242364","VSA_EState6":"-41.44862766","VSA_EState7":"-31.12337742","VSA_EState8":"-80.73696181","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"7","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":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.137163233"},"row_index":71,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.01e-16","BCUT2D_CHGLO":"-2.720139509","BCUT2D_LOGPHI":"-2.4e-16","BCUT2D_LOGPLOW":"-2.902564216","BCUT2D_MRHI":"-1.61e-16","BCUT2D_MRLOW":"-1.134769433","BCUT2D_MWHI":"6.72e-17","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"6.990830877","BertzCT":"4134.016841","CHCl3_3DPSA":"174.0","Caco2":"-10.0","Chi0":"103.4447111","Chi0n":"96.75194338","Chi0v":"26.75194338","Chi1":"53.75638303","Chi1n":"47.70356953","Chi1v":"13.11203967","Chi2n":"8.700170959","Chi2v":"8.700170959","Chi3n":"5.041414314","Chi3v":"5.041414314","Chi4n":"2.789732743","Chi4v":"2.789732743","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","EPSA":"","EState_VSA1":"288.3811847","EState_VSA10":"13.74866908","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"82.51137208","ExactMolWt":"794.5265758","FpDensityMorgan1":"0.732142857","FpDensityMorgan2":"1.25","FpDensityMorgan3":"1.75","FractionCSP3":"0.794871795","H2O_3DPSA":"169.0","HELM":"PEPTIDE2380{[meS].I.I.L.G.I.L.[Sar]}$PEPTIDE2380,PEPTIDE2380,1:R1-8:R2$$$","HELM_URL":"PEPTIDE2380{[meS].I.I.L.G.I.L.[Sar]}$PEPTIDE2380,PEPTIDE2380,1:R1-8:R2$$$","HallKierAlpha":"-4.28","HeavyAtomCount":"56","HeavyAtomMolWt":"724.476","ID":"2380","Ipc":"4.61e+40","Kappa1":"8.98034701","Kappa2":"23.71011958","Kappa3":"14.99348581","LabuteASA":"431.2894163","MDCK":"","MaxAbsEStateIndex":"16.26333189","MaxAbsPartialCharge":"0.393671485","MaxEStateIndex":"16.26333189","MaxPartialCharge":"0.245337039","MinAbsEStateIndex":"2.63185675","MinAbsPartialCharge":"0.245337039","MinEStateIndex":"-7.190069208","MinPartialCharge":"-0.393671485","MolLogP":"0.0484","MolMR":"211.219","MolWt":"795.036","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"7","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"9","NumHDonors":"7","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"320","Original_Name_in_Source_Literature":"[NMe-SG]-ribifolin (6)","PAMPA":"-10.0","PC1":"-0.036665703","PC2":"-1.102418684","PEOE_VSA1":"46.76750777","PEOE_VSA10":"36.10735481","PEOE_VSA11":"8.47105247","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"87.63769588","PEOE_VSA7":"42.21563823","PEOE_VSA8":"83.86034017","PEOE_VSA9":"36.00180729","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"1","SMILES":"CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)N(C)C(=O)CN(C)C(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"138.2939472","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"41.65869958","SMR_VSA4":"29.46978843","SMR_VSA5":"136.4909005","SMR_VSA6":"33.50435841","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['meS', 'I', 'I', 'L', 'G', 'I', 'L', 'Sar']","Sequence_LogP":"[-0.8922000000000003, 0.8193999999999999, 0.8193999999999999, 0.8193999999999995, -0.5953000000000002, 0.8193999999999999, 0.8193999999999995, -0.2531000000000001]","Sequence_TPSA":"[40.540000000000006, 29.1, 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":"133.2089784","SlogP_VSA3":"38.35629747","SlogP_VSA4":"29.46978843","SlogP_VSA5":"186.7413347","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2380","TPSA":"235.45","T_PAMPA":"","VSA_EState1":"599.6030819","VSA_EState10":"0.0","VSA_EState2":"121.8786009","VSA_EState3":"-13.49458258","VSA_EState4":"0.0","VSA_EState5":"-69.12050842","VSA_EState6":"-42.03086716","VSA_EState7":"-31.46094909","VSA_EState8":"-87.79144218","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","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":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.149532101"},"row_index":72,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.57e-17","BCUT2D_CHGLO":"-2.713017585","BCUT2D_LOGPHI":"2.57e-17","BCUT2D_LOGPLOW":"-2.907911846","BCUT2D_MRHI":"-1.29e-17","BCUT2D_MRLOW":"-1.126710389","BCUT2D_MWHI":"10.04806649","BCUT2D_MWLOW":"-0.249283807","BalabanJ":"3.352440783","BertzCT":"4148.831779","CHCl3_3DPSA":"226.0","Caco2":"-10.0","Chi0":"90.87291432","Chi0n":"83.25194338","Chi0v":"27.25194338","Chi1":"49.43458626","Chi1n":"41.40078313","Chi1v":"13.91482607","Chi2n":"8.993216037","Chi2v":"8.993216037","Chi3n":"5.264382589","Chi3v":"5.264382589","Chi4n":"2.998975034","Chi4v":"2.998975034","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","EPSA":"","EState_VSA1":"288.4861697","EState_VSA10":"29.54412271","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"61.99107726","ExactMolWt":"792.4170254","FpDensityMorgan1":"0.649122807","FpDensityMorgan2":"1.105263158","FpDensityMorgan3":"1.596491228","FractionCSP3":"0.5","H2O_3DPSA":"224.0","HELM":"PEPTIDE2381{T.I.I.F.G.F.G.G}$PEPTIDE2381,PEPTIDE2381,1:R1-8:R2$$$","HELM_URL":"PEPTIDE2381{T.I.I.F.G.F.G.G}$PEPTIDE2381,PEPTIDE2381,1:R1-8:R2$$$","HallKierAlpha":"-5.84","HeavyAtomCount":"57","HeavyAtomMolWt":"736.487","ID":"2381","Ipc":"1.0900000000000002e+34","Kappa1":"10.80235729","Kappa2":"22.64820997","Kappa3":"14.6349204","LabuteASA":"411.4158247","MDCK":"","MaxAbsEStateIndex":"16.14838286","MaxAbsPartialCharge":"0.390716898","MaxEStateIndex":"16.14838286","MaxPartialCharge":"0.245427716","MinAbsEStateIndex":"1.588075254","MinAbsPartialCharge":"0.245427716","MinEStateIndex":"-6.866643839","MinPartialCharge":"-0.390716898","MolLogP":"-1.269","MolMR":"209.5654","MolWt":"792.935","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"9","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"9","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"310","Original_Name_in_Source_Literature":"pohlianin C (7)","PAMPA":"-10.0","PC1":"2.236658717","PC2":"2.784897442","PEOE_VSA1":"47.58731502","PEOE_VSA10":"30.08946234","PEOE_VSA11":"11.29473663","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"100.5776053","PEOE_VSA7":"29.76671047","PEOE_VSA8":"47.01481371","PEOE_VSA9":"55.72728532","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O","SMR_VSA1":"119.1854944","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"42.47850683","SMR_VSA4":"11.78791537","SMR_VSA5":"95.92064056","SMR_VSA6":"19.49057905","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['T', 'I', 'I', 'F', 'G', 'F', 'G', 'G']","Sequence_LogP":"[-0.1918000000000002, 0.8193999999999999, 0.8193999999999999, 1.0159999999999998, -0.5953000000000002, 1.0159999999999998, -0.5953000000000002, -0.5953000000000002]","Sequence_TPSA":"[38.33, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"42.47850683","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"109.4575051","SlogP_VSA3":"51.10214728","SlogP_VSA4":"11.78791537","SlogP_VSA5":"122.5578655","SlogP_VSA6":"60.42418708","SlogP_VSA7":"11.29473663","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2381","TPSA":"253.03","T_PAMPA":"","VSA_EState1":"481.1029051","VSA_EState10":"0.0","VSA_EState2":"122.3884905","VSA_EState3":"-14.79864864","VSA_EState4":"-4.910981258","VSA_EState5":"-45.12312333","VSA_EState6":"-51.66685988","VSA_EState7":"-28.59249627","VSA_EState8":"-44.56595284","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"0","fr_NH1":"8","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.146687826"},"row_index":73,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.58e-16","BCUT2D_CHGLO":"-2.718443218","BCUT2D_LOGPHI":"-6.36e-17","BCUT2D_LOGPLOW":"-2.90164727","BCUT2D_MRHI":"7.82e-17","BCUT2D_MRLOW":"-1.126730976","BCUT2D_MWHI":"1.9e-15","BCUT2D_MWLOW":"-0.249283807","BalabanJ":"3.649284766","BertzCT":"4582.261863","CHCl3_3DPSA":"183.0","Caco2":"-10.0","Chi0":"100.8729143","Chi0n":"93.25194338","Chi0v":"29.25194338","Chi1":"54.27988572","Chi1n":"46.50635593","Chi1v":"14.80925326","Chi2n":"9.887643228","Chi2v":"9.887643228","Chi3n":"5.95007207","Chi3v":"5.95007207","Chi4n":"3.402065526","Chi4v":"3.402065526","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","EPSA":"","EState_VSA1":"314.7498628","EState_VSA10":"20.64354539","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"67.3097774","ExactMolWt":"848.4796256","FpDensityMorgan1":"0.704918033","FpDensityMorgan2":"1.262295082","FpDensityMorgan3":"1.836065574","FractionCSP3":"0.545454545","H2O_3DPSA":"183.0","HELM":"PEPTIDE2382{T.I.I.[meF].[Sar].F.[Sar].[Sar]}$PEPTIDE2382,PEPTIDE2382,1:R1-8:R2$$$","HELM_URL":"PEPTIDE2382{T.I.I.[meF].[Sar].F.[Sar].[Sar]}$PEPTIDE2382,PEPTIDE2382,1:R1-8:R2$$$","HallKierAlpha":"-5.84","HeavyAtomCount":"61","HeavyAtomMolWt":"784.531","ID":"2382","Ipc":"2.24e+40","Kappa1":"11.02206682","Kappa2":"23.23616884","Kappa3":"14.1186136","LabuteASA":"448.7230166","MDCK":"","MaxAbsEStateIndex":"16.89163938","MaxAbsPartialCharge":"0.390716898","MaxEStateIndex":"16.89163938","MaxPartialCharge":"0.245427717","MinAbsEStateIndex":"1.738673389","MinAbsPartialCharge":"0.245427717","MinEStateIndex":"-7.257254467","MinPartialCharge":"-0.390716898","MolLogP":"0.0998","MolMR":"228.0746","MolWt":"849.043","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"5","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"[NMe-FGGG]-pohlianin C (9)","PAMPA":"-10.0","PC1":"1.788172639","PC2":"2.58320719","PEOE_VSA1":"45.94770053","PEOE_VSA10":"30.08946234","PEOE_VSA11":"5.647368313","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"100.5776053","PEOE_VSA7":"29.76671047","PEOE_VSA8":"91.36722398","PEOE_VSA9":"55.72728532","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O","SMR_VSA1":"129.9872288","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"40.83889234","SMR_VSA4":"11.78791537","SMR_VSA5":"95.92064056","SMR_VSA6":"47.39388665","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['T', 'I', 'I', 'meF', 'Sar', 'F', 'Sar', 'Sar']","Sequence_LogP":"[-0.1918000000000002, 0.8193999999999999, 0.8193999999999999, 1.3581999999999996, -0.2531000000000001, 1.0159999999999998, -0.2531000000000001, -0.2531000000000001]","Sequence_TPSA":"[38.33, 29.1, 29.1, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"156.9604516","SlogP_VSA3":"51.10214728","SlogP_VSA4":"11.78791537","SlogP_VSA5":"139.0069682","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2382","TPSA":"217.87","T_PAMPA":"","VSA_EState1":"557.7688854","VSA_EState10":"0.0","VSA_EState2":"118.1249099","VSA_EState3":"-6.930114731","VSA_EState4":"-5.451134185","VSA_EState5":"-48.50771468","VSA_EState6":"-55.61857981","VSA_EState7":"-30.11337488","VSA_EState8":"-70.43954368","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","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":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.231048338"},"row_index":74,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.21e-16","BCUT2D_CHGLO":"-2.733116248","BCUT2D_LOGPHI":"-4.45e-17","BCUT2D_LOGPLOW":"-2.895094998","BCUT2D_MRHI":"4.2e-17","BCUT2D_MRLOW":"-1.127345617","BCUT2D_MWHI":"2.44e-15","BCUT2D_MWLOW":"-0.249283807","BalabanJ":"3.599192991","BertzCT":"4473.368087","CHCl3_3DPSA":"177.0","Caco2":"-10.0","Chi0":"98.37291432","Chi0n":"90.75194338","Chi0v":"28.75194338","Chi1":"53.06856086","Chi1n":"45.22996273","Chi1v":"14.58564646","Chi2n":"9.66403643","Chi2v":"9.66403643","Chi3n":"5.848526824","Chi3v":"5.848526824","Chi4n":"3.357194602","Chi4v":"3.357194602","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","EPSA":"","EState_VSA1":"308.1839395","EState_VSA10":"18.54320627","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"71.50422011","ExactMolWt":"834.4639756","FpDensityMorgan1":"0.766666667","FpDensityMorgan2":"1.416666667","FpDensityMorgan3":"2.016666667","FractionCSP3":"0.534883721","H2O_3DPSA":"187.0","HELM":"PEPTIDE2383{T.I.[meI].[meF].G.F.G.[Sar]}$PEPTIDE2383,PEPTIDE2383,1:R1-8:R2$$$","HELM_URL":"PEPTIDE2383{T.I.[meI].[meF].G.F.G.[Sar]}$PEPTIDE2383,PEPTIDE2383,1:R1-8:R2$$$","HallKierAlpha":"-5.84","HeavyAtomCount":"60","HeavyAtomMolWt":"772.52","ID":"2383","Ipc":"1.38e+39","Kappa1":"10.96245025","Kappa2":"23.08067824","Kappa3":"13.60849264","LabuteASA":"439.3962186","MDCK":"","MaxAbsEStateIndex":"16.98522384","MaxAbsPartialCharge":"0.390716898","MaxEStateIndex":"16.98522384","MaxPartialCharge":"0.245574309","MinAbsEStateIndex":"1.664405395","MinAbsPartialCharge":"0.245574309","MinEStateIndex":"-7.409253553","MinPartialCharge":"-0.390716898","MolLogP":"-0.2424","MolMR":"223.4473","MolWt":"835.016","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"6","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"328","Original_Name_in_Source_Literature":"[NMe-IFG]-pohlianin C (10)","PAMPA":"-10.0","PC1":"1.861959317","PC2":"2.477337627","PEOE_VSA1":"46.35760415","PEOE_VSA10":"30.08946234","PEOE_VSA11":"7.059210392","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"100.5776053","PEOE_VSA7":"29.76671047","PEOE_VSA8":"80.27912141","PEOE_VSA9":"55.72728532","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O","SMR_VSA1":"127.2867952","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"41.24879596","SMR_VSA4":"11.78791537","SMR_VSA5":"95.92064056","SMR_VSA6":"40.41805975","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['T', 'I', 'meI', 'meF', 'G', 'F', 'G', 'Sar']","Sequence_LogP":"[-0.1918000000000002, 0.8193999999999999, 1.1616, 1.3581999999999996, -0.5953000000000002, 1.0159999999999998, -0.5953000000000002, -0.2531000000000001]","Sequence_TPSA":"[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":"145.084715","SlogP_VSA3":"51.10214728","SlogP_VSA4":"11.78791537","SlogP_VSA5":"134.8946925","SlogP_VSA6":"60.42418708","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2383","TPSA":"226.66","T_PAMPA":"","VSA_EState1":"539.7686427","VSA_EState10":"0.0","VSA_EState2":"118.7296581","VSA_EState3":"-8.433314541","VSA_EState4":"-5.243486113","VSA_EState5":"-47.97793331","VSA_EState6":"-54.72801052","VSA_EState7":"-29.89345191","VSA_EState8":"-64.63877104","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"5","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":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.195832629"},"row_index":75,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-8.05e-17","BCUT2D_CHGLO":"-2.717716808","BCUT2D_LOGPHI":"1.14e-18","BCUT2D_LOGPLOW":"-2.902795774","BCUT2D_MRHI":"2.75e-17","BCUT2D_MRLOW":"-1.12673089","BCUT2D_MWHI":"3.94e-15","BCUT2D_MWLOW":"-0.249283807","BalabanJ":"3.504460752","BertzCT":"4364.827109","CHCl3_3DPSA":"198.0","Caco2":"-10.0","Chi0":"95.87291432","Chi0n":"88.25194338","Chi0v":"28.25194338","Chi1":"51.85723599","Chi1n":"43.95356953","Chi1v":"14.36203967","Chi2n":"9.440429632","Chi2v":"9.440429632","Chi3n":"5.635178179","Chi3v":"5.635178179","Chi4n":"3.20052028","Chi4v":"3.20052028","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","EPSA":"","EState_VSA1":"301.6180163","EState_VSA10":"18.54320627","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"68.80378652","ExactMolWt":"820.4483255","FpDensityMorgan1":"0.762711864","FpDensityMorgan2":"1.372881356","FpDensityMorgan3":"1.966101695","FractionCSP3":"0.523809524","H2O_3DPSA":"197.0","HELM":"PEPTIDE2384{T.I.I.[meF].G.F.G.[Sar]}$PEPTIDE2384,PEPTIDE2384,1:R1-8:R2$$$","HELM_URL":"PEPTIDE2384{T.I.I.[meF].G.F.G.[Sar]}$PEPTIDE2384,PEPTIDE2384,1:R1-8:R2$$$","HallKierAlpha":"-5.84","HeavyAtomCount":"59","HeavyAtomMolWt":"760.509","ID":"2384","Ipc":"1.5299999999999999e+37","Kappa1":"10.90578233","Kappa2":"22.93053652","Kappa3":"14.19265772","LabuteASA":"430.0694207","MDCK":"","MaxAbsEStateIndex":"16.66855718","MaxAbsPartialCharge":"0.390716898","MaxEStateIndex":"16.66855718","MaxPartialCharge":"0.245427717","MinAbsEStateIndex":"1.646516976","MinAbsPartialCharge":"0.245427717","MinEStateIndex":"-7.122795219","MinPartialCharge":"-0.390716898","MolLogP":"-0.5846","MolMR":"218.82","MolWt":"820.989","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"7","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"7","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"[NMe-FG]-pohlianin C (11)","PAMPA":"-10.0","PC1":"2.062633216","PC2":"2.374345735","PEOE_VSA1":"46.76750777","PEOE_VSA10":"30.08946234","PEOE_VSA11":"8.47105247","PEOE_VSA12":"48.68863749","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"100.5776053","PEOE_VSA7":"29.76671047","PEOE_VSA8":"69.19101884","PEOE_VSA9":"55.72728532","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O","SMR_VSA1":"124.5863616","SMR_VSA10":"47.25743783","SMR_VSA2":"1.431199657","SMR_VSA3":"41.65869958","SMR_VSA4":"11.78791537","SMR_VSA5":"95.92064056","SMR_VSA6":"33.44223285","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['T', 'I', 'I', 'meF', 'G', 'F', 'G', 'Sar']","Sequence_LogP":"[-0.1918000000000002, 0.8193999999999999, 0.8193999999999999, 1.3581999999999996, -0.5953000000000002, 1.0159999999999998, -0.5953000000000002, -0.2531000000000001]","Sequence_TPSA":"[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":"133.2089784","SlogP_VSA3":"51.10214728","SlogP_VSA4":"11.78791537","SlogP_VSA5":"130.7824168","SlogP_VSA6":"60.42418708","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2384","TPSA":"235.45","T_PAMPA":"","VSA_EState1":"519.3420491","VSA_EState10":"0.0","VSA_EState2":"120.4082218","VSA_EState3":"-11.01409215","VSA_EState4":"-5.153311282","VSA_EState5":"-46.8854063","VSA_EState6":"-53.62198826","VSA_EState7":"-29.39077235","VSA_EState8":"-57.35136718","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","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":"8","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":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.171222786"},"row_index":76,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-7.29e-18","BCUT2D_CHGLO":"-2.702131024","BCUT2D_LOGPHI":"-3.47e-18","BCUT2D_LOGPLOW":"-2.891677668","BCUT2D_MRHI":"4.16e-17","BCUT2D_MRLOW":"-1.135353541","BCUT2D_MWHI":"3.55e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.848790029","BertzCT":"4620.532719","CHCl3_3DPSA":"247.0","Caco2":"-10.0","Chi0":"99.08845727","Chi0n":"91.14637057","Chi0v":"29.14637057","Chi1":"53.42456735","Chi1n":"45.53138922","Chi1v":"15.05925326","Chi2n":"10.11367165","Chi2v":"10.11367165","Chi3n":"5.959840816","Chi3v":"5.959840816","Chi4n":"3.70380649","Chi4v":"3.70380649","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","EPSA":"","EState_VSA1":"311.7405214","EState_VSA10":"21.3258069","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"68.86659599","ExactMolWt":"850.4701236","FpDensityMorgan1":"0.803278689","FpDensityMorgan2":"1.344262295","FpDensityMorgan3":"1.950819672","FractionCSP3":"0.595238095","H2O_3DPSA":"239.0","HELM":"PEPTIDE2385{P.G.L.L.N.L.W.G}$PEPTIDE2385,PEPTIDE2385,1:R1-8:R2$$$","HELM_URL":"PEPTIDE2385{P.G.L.L.N.L.W.G}$PEPTIDE2385,PEPTIDE2385,1:R1-8:R2$$$","HallKierAlpha":"-6.01","HeavyAtomCount":"61","HeavyAtomMolWt":"788.523","ID":"2385","Ipc":"8.4e+39","Kappa1":"11.13320659","Kappa2":"22.01149991","Kappa3":"14.02935739","LabuteASA":"442.8097935","MDCK":"","MaxAbsEStateIndex":"16.24028438","MaxAbsPartialCharge":"0.369598162","MaxEStateIndex":"16.24028438","MaxPartialCharge":"0.243265524","MinAbsEStateIndex":"0.681802336","MinAbsPartialCharge":"0.243265524","MinEStateIndex":"-6.928598582","MinPartialCharge":"-0.369598162","MolLogP":"-0.6149","MolMR":"224.587","MolWt":"851.019","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"10","NOCount":"19","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"2","NumAliphaticRings":"2","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"1","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"9","NumHeteroatoms":"19","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"2","NumSaturatedRings":"2","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"jatrophidin (12)","PAMPA":"-10.0","PC1":"2.214803496","PC2":"3.04527785","PEOE_VSA1":"52.76532345","PEOE_VSA10":"36.10735481","PEOE_VSA11":"14.11842078","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"43.15083466","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"59.23860883","PEOE_VSA7":"61.15236776","PEOE_VSA8":"80.66367131","PEOE_VSA9":"39.92802261","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O","SMR_VSA1":"128.5487004","SMR_VSA10":"64.0675425","SMR_VSA2":"0.0","SMR_VSA3":"47.04560647","SMR_VSA4":"23.40159003","SMR_VSA5":"121.8291818","SMR_VSA6":"19.49057905","SMR_VSA7":"35.90602153","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'G', 'L', 'L', 'N', 'L', 'W', 'G']","Sequence_LogP":"[0.2794999999999998, -0.5953000000000002, 0.8193999999999995, 0.8193999999999995, -1.3512999999999995, 0.8193999999999995, 1.4972999999999994, -0.5953000000000002]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 72.19, 29.1, 44.89, 29.1]","SlogP_VSA1":"42.88841045","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.6394644","SlogP_VSA3":"49.52375956","SlogP_VSA4":"17.68187306","SlogP_VSA5":"156.1917985","SlogP_VSA6":"30.34257004","SlogP_VSA7":"14.11842078","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2018_Ramalho","Structurally_Unique_ID":"2385","TPSA":"282.89","T_PAMPA":"","VSA_EState1":"537.6480116","VSA_EState10":"0.0","VSA_EState2":"137.0279893","VSA_EState3":"-19.62569099","VSA_EState4":"-6.032162658","VSA_EState5":"-55.65154022","VSA_EState6":"-46.3480947","VSA_EState7":"-44.32953053","VSA_EState8":"-50.10564844","VSA_EState9":"0.0","Version":"1.0","Year":"2018","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"9","fr_C_O_noCOO":"9","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"8","fr_NH2":"1","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","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":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.147232939"},"row_index":77,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.67e-16","BCUT2D_CHGLO":"-2.727148403","BCUT2D_LOGPHI":"-2.08e-16","BCUT2D_LOGPLOW":"-2.871360093","BCUT2D_MRHI":"-1.5e-16","BCUT2D_MRLOW":"-1.131804085","BCUT2D_MWHI":"6.36e-17","BCUT2D_MWLOW":"-0.249291935","BalabanJ":"5.457315424","BertzCT":"6002.669652","CHCl3_3DPSA":"153.0","Caco2":"","Chi0":"136.5635132","Chi0n":"128.6074053","Chi0v":"36.42390185","Chi1":"71.31628999","Chi1n":"63.90078313","Chi1v":"18.48121173","Chi2n":"11.11707146","Chi2v":"11.7294439","Chi3n":"6.772198005","Chi3v":"7.344291742","Chi4n":"3.883770731","Chi4v":"4.29738387","Detection_Limit_1":"< -6.46","Detection_Limit_2":"","EPSA":"","EState_VSA1":"403.4798671","EState_VSA10":"38.54557366","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"89.14038967","ExactMolWt":"1055.681697","FpDensityMorgan1":"0.608108108","FpDensityMorgan2":"1.040540541","FpDensityMorgan3":"1.540540541","FractionCSP3":"0.727272727","H2O_3DPSA":"149.0","HELM":"PEPTIDE5665{F.[Me_Nle].[Nle].[Me_Nle].[Me_Nle].[Me_Nle].[Nle].[Mono100]}$PEPTIDE5665,PEPTIDE5665,1:R1-8:R2$$$","HELM_URL":"PEPTIDE5665{F.[Me_Nle].[Nle].[Me_Nle].[Me_Nle].[Me_Nle].[Nle].[Mono100]}$PEPTIDE5665,PEPTIDE5665,1:R1-8:R2$$$","HallKierAlpha":"-5.2","HeavyAtomCount":"74","HeavyAtomMolWt":"962.726","ID":"5665","Ipc":"1.0199999999999999e+60","Kappa1":"11.93270832","Kappa2":"35.13068891","Kappa3":"20.49252004","LabuteASA":"577.6257298","MDCK":"","MaxAbsEStateIndex":"17.69631221","MaxAbsPartialCharge":"0.357363271","MaxEStateIndex":"17.69631221","MaxPartialCharge":"0.245416087","MinAbsEStateIndex":"2.013462373","MinAbsPartialCharge":"0.245416087","MinEStateIndex":"-8.106707521","MinPartialCharge":"-0.357363271","MolLogP":"5.1103","MolMR":"292.6425","MolWt":"1056.47","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"5","NumHeteroatoms":"19","NumRadicalElectrons":"0","NumRotatableBonds":"32","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"418","Original_Name_in_Source_Literature":"Cmpd.9a","PAMPA":"","PC1":"-1.949763509","PC2":"1.998175912","PEOE_VSA1":"46.14870569","PEOE_VSA10":"48.14313975","PEOE_VSA11":"7.059210392","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"43.15083466","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"147.7985451","PEOE_VSA7":"43.8010009","PEOE_VSA8":"149.763908","PEOE_VSA9":"23.52481812","PSA":"","Permeability":"-6.46","RRCK":"-6.46","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NC)NC1=O","SMR_VSA1":"170.836798","SMR_VSA10":"64.92650251","SMR_VSA2":"0.0","SMR_VSA3":"46.14870569","SMR_VSA4":"0.0","SMR_VSA5":"210.3400656","SMR_VSA6":"46.28904827","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['F', 'Me_Nle', 'Nle', 'Me_Nle', 'Me_Nle', 'Me_Nle', 'Nle', 'Mono100']","Sequence_LogP":"[1.0159999999999998, 1.3057, 0.9635, 1.3057, 1.3057, 1.3057, 0.9635, -0.7474999999999998]","Sequence_TPSA":"[29.1, 20.31, 29.1, 20.31, 20.31, 20.31, 29.1, 58.2]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"167.1964445","SlogP_VSA3":"49.52375956","SlogP_VSA4":"0.0","SlogP_VSA5":"282.0142054","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Golosov","Structurally_Unique_ID":"5665","TPSA":"226.74","T_PAMPA":"","VSA_EState1":"826.1909683","VSA_EState10":"-2.665072276","VSA_EState2":"138.6933007","VSA_EState3":"-14.15381753","VSA_EState4":"-15.52056494","VSA_EState5":"-45.09616371","VSA_EState6":"-72.50284682","VSA_EState7":"-126.2150539","VSA_EState8":"-65.89741645","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"9","fr_C_O_noCOO":"9","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"5","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":"1","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"1","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.109401245"},"row_index":78,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.65e-16","BCUT2D_CHGLO":"-2.71607643","BCUT2D_LOGPHI":"-2.15e-16","BCUT2D_LOGPLOW":"-2.879913399","BCUT2D_MRHI":"-1.36e-16","BCUT2D_MRLOW":"-1.131557279","BCUT2D_MWHI":"3e-16","BCUT2D_MWLOW":"-0.249291935","BalabanJ":"5.341872524","BertzCT":"5890.020496","CHCl3_3DPSA":"165.0","Caco2":"","Chi0":"134.0635132","Chi0n":"126.1074053","Chi0v":"35.92390185","Chi1":"70.10496513","Chi1n":"62.62438992","Chi1v":"18.25760493","Chi2n":"10.89346466","Chi2v":"11.5058371","Chi3n":"6.558849361","Chi3v":"7.130943098","Chi4n":"3.724918182","Chi4v":"4.184174867","Detection_Limit_1":"< -6.46","Detection_Limit_2":"","EPSA":"73.0","EState_VSA1":"396.9139438","EState_VSA10":"42.69893285","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"82.28659689","ExactMolWt":"1041.666046","FpDensityMorgan1":"0.616438356","FpDensityMorgan2":"1.02739726","FpDensityMorgan3":"1.479452055","FractionCSP3":"0.722222222","H2O_3DPSA":"182.0","HELM":"PEPTIDE5666{[Me_dF].[Nle].[Me_Nle].[Nle].[Me_Nle].[Nle].[Nle].[Mono100]}$PEPTIDE5666,PEPTIDE5666,1:R1-8:R2$$$","HELM_URL":"PEPTIDE5666{[Me_dF].[Nle].[Me_Nle].[Nle].[Me_Nle].[Nle].[Nle].[Mono100]}$PEPTIDE5666,PEPTIDE5666,1:R1-8:R2$$$","HallKierAlpha":"-5.2","HeavyAtomCount":"73","HeavyAtomMolWt":"950.715","ID":"5666","Ipc":"4.96e+58","Kappa1":"11.84756415","Kappa2":"35.07975509","Kappa3":"21.28348286","LabuteASA":"568.2989318","MDCK":"","MaxAbsEStateIndex":"17.31517367","MaxAbsPartialCharge":"0.357363271","MaxEStateIndex":"17.31517367","MaxPartialCharge":"0.245070429","MinAbsEStateIndex":"2.02205507","MinAbsPartialCharge":"0.245070429","MinEStateIndex":"-7.820746397","MinPartialCharge":"-0.357363271","MolLogP":"4.7681","MolMR":"288.0152","MolWt":"1042.443","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"10","NumHDonors":"6","NumHeteroatoms":"19","NumRadicalElectrons":"0","NumRotatableBonds":"31","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"412","Original_Name_in_Source_Literature":"Cmpd.10a","PAMPA":"","PC1":"-1.756181787","PC2":"1.89586583","PEOE_VSA1":"46.55860931","PEOE_VSA10":"48.14313975","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"43.15083466","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"147.7985451","PEOE_VSA7":"43.8010009","PEOE_VSA8":"138.6758054","PEOE_VSA9":"23.52481812","PSA":"","Permeability":"-6.46","RRCK":"-6.46","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"2","SMILES":"CCCC[C@@H]1NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CSC[C@@H](C(=O)NC)NC1=O","SMR_VSA1":"168.1363644","SMR_VSA10":"64.92650251","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"0.0","SMR_VSA5":"210.3400656","SMR_VSA6":"39.31322137","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dF', 'Nle', 'Me_Nle', 'Nle', 'Me_Nle', 'Nle', 'Nle', 'Mono100']","Sequence_LogP":"[1.3581999999999996, 0.9635, 1.3057, 0.9635, 1.3057, 0.9635, 0.9635, -0.7474999999999998]","Sequence_TPSA":"[20.31, 29.1, 20.31, 29.1, 20.31, 29.1, 29.1, 58.2]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"155.3207079","SlogP_VSA3":"49.52375956","SlogP_VSA4":"0.0","SlogP_VSA5":"277.9019297","SlogP_VSA6":"30.21209354","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Golosov","Structurally_Unique_ID":"5666","TPSA":"235.53","T_PAMPA":"","VSA_EState1":"804.1809419","VSA_EState10":"-2.697181395","VSA_EState2":"141.302363","VSA_EState3":"-17.68761892","VSA_EState4":"-15.66422167","VSA_EState5":"-44.33418899","VSA_EState6":"-71.53140818","VSA_EState7":"-124.216278","VSA_EState8":"-57.76907446","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"9","fr_C_O_noCOO":"9","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":"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":"1","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"1","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.098748968"},"row_index":79,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.24e-16","BCUT2D_CHGLO":"-2.715494622","BCUT2D_LOGPHI":"-1.7e-16","BCUT2D_LOGPLOW":"-2.880885496","BCUT2D_MRHI":"-9.67e-17","BCUT2D_MRLOW":"-1.131543252","BCUT2D_MWHI":"1.03e-15","BCUT2D_MWLOW":"-0.249291935","BalabanJ":"4.07650308","BertzCT":"6170.73745","CHCl3_3DPSA":"183.0","Caco2":"","Chi0":"134.0276149","Chi0n":"125.6074053","Chi0v":"37.42390185","Chi1":"71.03039161","Chi1n":"62.62438992","Chi1v":"19.25760493","Chi2n":"11.64346466","Chi2v":"12.2558371","Chi3n":"7.058849361","Chi3v":"7.630943098","Chi4n":"4.065369032","Chi4v":"4.524625717","Detection_Limit_1":"< -6.46","Detection_Limit_2":"","EPSA":"85.0","EState_VSA1":"413.0917469","EState_VSA10":"42.69893285","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"79.54507978","ExactMolWt":"1075.650396","FpDensityMorgan1":"0.592105263","FpDensityMorgan2":"1.013157895","FpDensityMorgan3":"1.486842105","FractionCSP3":"0.631578947","H2O_3DPSA":"186.0","HELM":"PEPTIDE5667{[Me_dF].[Nle].[Me_Nle].[Nle].[Me_Nle].[Nle].F.[Mono100]}$PEPTIDE5667,PEPTIDE5667,1:R1-8:R2$$$","HELM_URL":"PEPTIDE5667{[Me_dF].[Nle].[Me_Nle].[Nle].[Me_Nle].[Nle].F.[Mono100]}$PEPTIDE5667,PEPTIDE5667,1:R1-8:R2$$$","HallKierAlpha":"-5.98","HeavyAtomCount":"76","HeavyAtomMolWt":"986.748","ID":"5667","Ipc":"1.6000000000000001e+59","Kappa1":"12.86507646","Kappa2":"34.6357668","Kappa3":"20.52028713","LabuteASA":"581.4512587","MDCK":"","MaxAbsEStateIndex":"17.36541657","MaxAbsPartialCharge":"0.357363271","MaxEStateIndex":"17.36541657","MaxPartialCharge":"0.245070429","MinAbsEStateIndex":"1.98891267","MinAbsPartialCharge":"0.245070429","MinEStateIndex":"-7.789093714","MinPartialCharge":"-0.357363271","MolLogP":"4.8206","MolMR":"298.6362","MolWt":"1076.46","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"10","NumHDonors":"6","NumHeteroatoms":"19","NumRadicalElectrons":"0","NumRotatableBonds":"29","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"422","Original_Name_in_Source_Literature":"Cmpd.10b","PAMPA":"","PC1":"-1.498365194","PC2":"3.190114289","PEOE_VSA1":"46.55860931","PEOE_VSA10":"48.14313975","PEOE_VSA11":"8.47105247","PEOE_VSA12":"53.16461756","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"43.15083466","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"158.4128967","PEOE_VSA7":"42.99152749","PEOE_VSA8":"135.4534204","PEOE_VSA9":"30.3786109","PSA":"","Permeability":"-6.46","RRCK":"-6.46","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CSC[C@@H](C(=O)NC)NC(=O)[C@H](Cc2ccccc2)NC1=O","SMR_VSA1":"165.3948473","SMR_VSA10":"64.92650251","SMR_VSA2":"0.0","SMR_VSA3":"46.55860931","SMR_VSA4":"0.0","SMR_VSA5":"190.7423237","SMR_VSA6":"39.31322137","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dF', 'Nle', 'Me_Nle', 'Nle', 'Me_Nle', 'Nle', 'F', 'Mono100']","Sequence_LogP":"[1.3581999999999996, 0.9635, 1.3057, 0.9635, 1.3057, 0.9635, 1.0159999999999998, -0.7474999999999998]","Sequence_TPSA":"[20.31, 29.1, 20.31, 29.1, 20.31, 29.1, 29.1, 58.2]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"155.3207079","SlogP_VSA3":"55.89668446","SlogP_VSA4":"0.0","SlogP_VSA5":"254.7531973","SlogP_VSA6":"60.42418708","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Golosov","Structurally_Unique_ID":"5667","TPSA":"235.53","T_PAMPA":"","VSA_EState1":"792.9749266","VSA_EState10":"-2.625531463","VSA_EState2":"142.1276082","VSA_EState3":"-17.07714256","VSA_EState4":"-18.45184831","VSA_EState5":"-43.62487533","VSA_EState6":"-82.42138636","VSA_EState7":"-110.9031825","VSA_EState8":"-52.16523497","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"9","fr_C_O_noCOO":"9","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":"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":"2","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"1","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.10582386"},"row_index":80,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.98e-16","BCUT2D_CHGLO":"-2.712884366","BCUT2D_LOGPHI":"-1.56e-16","BCUT2D_LOGPLOW":"-2.884184284","BCUT2D_MRHI":"-6.74e-17","BCUT2D_MRLOW":"-1.131450774","BCUT2D_MWHI":"1.29e-15","BCUT2D_MWLOW":"-0.249291935","BalabanJ":"4.011033923","BertzCT":"5961.595992","CHCl3_3DPSA":"207.0","Caco2":"","Chi0":"129.7347216","Chi0n":"121.0156536","Chi0v":"36.83215014","Chi1":"69.09105178","Chi1n":"60.23676236","Chi1v":"18.96172908","Chi2n":"11.59758881","Chi2v":"12.20996124","Chi3n":"7.030523943","Chi3v":"7.60261768","Chi4n":"4.041395062","Chi4v":"4.500651747","Detection_Limit_1":"< -6.46","Detection_Limit_2":"","EPSA":"86.0","EState_VSA1":"400.0529902","EState_VSA10":"41.3281743","EState_VSA11":"43.15083466","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.108808191","EState_VSA9":"75.49324521","ExactMolWt":"1063.614011","FpDensityMorgan1":"0.706666667","FpDensityMorgan2":"1.213333333","FpDensityMorgan3":"1.76","FractionCSP3":"0.618181818","H2O_3DPSA":"195.0","HELM":"PEPTIDE5668{[Me_dF].T.[Me_Nle].[Nle].[Me_Nle].[Nle].F.[Mono100]}$PEPTIDE5668,PEPTIDE5668,1:R1-8:R2$$$","HELM_URL":"PEPTIDE5668{[Me_dF].T.[Me_Nle].[Nle].[Me_Nle].[Nle].F.[Mono100]}$PEPTIDE5668,PEPTIDE5668,1:R1-8:R2$$$","HallKierAlpha":"-6.02","HeavyAtomCount":"75","HeavyAtomMolWt":"978.725","ID":"5668","Ipc":"1.9500000000000002e+56","Kappa1":"13.1023042","Kappa2":"33.10624735","Kappa3":"19.88971337","LabuteASA":"567.9823964","MDCK":"","MaxAbsEStateIndex":"17.27735593","MaxAbsPartialCharge":"0.390716755","MaxEStateIndex":"17.27735593","MaxPartialCharge":"0.24776263","MinAbsEStateIndex":"1.953376611","MinAbsPartialCharge":"0.24776263","MinEStateIndex":"-7.704650518","MinPartialCharge":"-0.390716755","MolLogP":"3.0112","MolMR":"290.792","MolWt":"1064.405","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"7","NOCount":"19","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"11","NumHDonors":"7","NumHeteroatoms":"20","NumRadicalElectrons":"0","NumRotatableBonds":"28","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"416","Original_Name_in_Source_Literature":"Cmpd.10c","PAMPA":"","PC1":"-1.556843765","PC2":"3.432392619","PEOE_VSA1":"51.6674175","PEOE_VSA10":"48.14313975","PEOE_VSA11":"8.47105247","PEOE_VSA12":"54.59581722","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"43.15083466","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"138.8151548","PEOE_VSA7":"43.47049471","PEOE_VSA8":"127.2288691","PEOE_VSA9":"37.82938748","PSA":"","Permeability":"-6.46","RRCK":"-6.46","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CSC[C@@H](C(=O)NC)NC(=O)[C@H](Cc2ccccc2)NC1=O","SMR_VSA1":"163.6498627","SMR_VSA10":"64.92650251","SMR_VSA2":"1.431199657","SMR_VSA3":"46.55860931","SMR_VSA4":"0.0","SMR_VSA5":"177.703567","SMR_VSA6":"39.31322137","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Me_dF', 'T', 'Me_Nle', 'Nle', 'Me_Nle', 'Nle', 'F', 'Mono100']","Sequence_LogP":"[1.3581999999999996, -0.1918000000000002, 1.3057, 0.9635, 1.3057, 0.9635, 1.0159999999999998, -0.7474999999999998]","Sequence_TPSA":"[20.31, 38.33, 20.31, 29.1, 20.31, 29.1, 29.1, 58.2]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"167.9407338","SlogP_VSA3":"55.89668446","SlogP_VSA4":"0.0","SlogP_VSA5":"228.7806298","SlogP_VSA6":"60.42418708","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2021_Golosov","Structurally_Unique_ID":"5668","TPSA":"255.76","T_PAMPA":"","VSA_EState1":"754.6892457","VSA_EState10":"-2.571550424","VSA_EState2":"141.301404","VSA_EState3":"-13.01172315","VSA_EState4":"-18.19935654","VSA_EState5":"-42.90977914","VSA_EState6":"-81.13775862","VSA_EState7":"-97.15118206","VSA_EState8":"-52.17596643","VSA_EState9":"0.0","Version":"1.0","Year":"2021","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"1","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"9","fr_C_O_noCOO":"9","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":"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":"2","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"1","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.114293342"},"row_index":81,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.72e-16","BCUT2D_CHGLO":"-2.712552111","BCUT2D_LOGPHI":"-3.09e-16","BCUT2D_LOGPLOW":"-2.884140817","BCUT2D_MRHI":"-2.16e-16","BCUT2D_MRLOW":"-1.135613675","BCUT2D_MWHI":"1.9e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.750566787","BertzCT":"4477.623068","CHCl3_3DPSA":"156.0","Caco2":"-4.63","Chi0":"108.7376043","Chi0n":"102.3436951","Chi0v":"28.34369509","Chi1":"56.69572286","Chi1n":"51.09119709","Chi1v":"14.40791552","Chi2n":"9.795322482","Chi2v":"9.795322482","Chi3n":"5.668318798","Chi3v":"5.668318798","Chi4n":"3.537374359","Chi4v":"3.537374359","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"312.2499224","EState_VSA10":"28.99134729","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"72.691287","ExactMolWt":"830.5629613","FpDensityMorgan1":"0.525423729","FpDensityMorgan2":"0.830508475","FpDensityMorgan3":"1.186440678","FractionCSP3":"0.813953488","H2O_3DPSA":"154.0","HELM":"PEPTIDE7234{[dL].L.[dP].[dL].L.[dA].P.L}$PEPTIDE7234,PEPTIDE7234,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7234{[dL].L.[dP].[dL].L.[dA].P.L}$PEPTIDE7234,PEPTIDE7234,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"59","HeavyAtomMolWt":"756.521","ID":"7234","Ipc":"1.03e+45","Kappa1":"9.256187336","Kappa2":"22.38654478","Kappa3":"14.47221196","LabuteASA":"455.4765004","MDCK":"","MaxAbsEStateIndex":"16.67634069","MaxAbsPartialCharge":"0.342798291","MaxEStateIndex":"16.67634069","MaxPartialCharge":"0.245339625","MinAbsEStateIndex":"2.419617708","MinAbsPartialCharge":"0.245339625","MinEStateIndex":"-7.250471486","MinPartialCharge":"-0.342798291","MolLogP":"2.1412","MolMR":"224.0032","MolWt":"831.113","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"6","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"D8.1","PAMPA":"-5.16","PC1":"0.225772297","PC2":"-2.066468908","PEOE_VSA1":"41.65869958","PEOE_VSA10":"48.14313975","PEOE_VSA11":"8.47105247","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"93.67800466","PEOE_VSA8":"95.23923274","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-5.16","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"140.0389318","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"41.65869958","SMR_VSA4":"29.46978843","SMR_VSA5":"180.8702771","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":"['dL', 'L', 'dP', 'dL', 'L', 'dA', 'P', 'L']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.2794999999999998, 0.8193999999999995]","Sequence_TPSA":"[29.1, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.1941164","SlogP_VSA3":"38.35629747","SlogP_VSA4":"29.46978843","SlogP_VSA5":"225.9387192","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7234","TPSA":"215.22","T_PAMPA":"","VSA_EState1":"646.9116478","VSA_EState10":"0.0","VSA_EState2":"125.2445418","VSA_EState3":"-17.16941113","VSA_EState4":"0.0","VSA_EState5":"-68.33052538","VSA_EState6":"-55.65701838","VSA_EState7":"-57.39957179","VSA_EState8":"-74.5163296","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"8","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.191504964"},"row_index":82,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.78e-16","BCUT2D_CHGLO":"-2.71536509","BCUT2D_LOGPHI":"-2.32e-16","BCUT2D_LOGPLOW":"-2.897668026","BCUT2D_MRHI":"-1.44e-16","BCUT2D_MRLOW":"-1.134757448","BCUT2D_MWHI":"3e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.768194292","BertzCT":"4143.984084","CHCl3_3DPSA":"145.0","Caco2":"-4.93","Chi0":"106.2376043","Chi0n":"99.84369509","Chi0v":"27.84369509","Chi1":"55.44572286","Chi1n":"49.84119709","Chi1v":"14.15791552","Chi2n":"10.01892928","Chi2v":"10.01892928","Chi3n":"5.987389368","Chi3v":"5.987389368","Chi4n":"3.539435123","Chi4v":"3.539435123","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"305.8769975","EState_VSA10":"24.92015514","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"74.02096203","ExactMolWt":"816.5473113","FpDensityMorgan1":"0.655172414","FpDensityMorgan2":"1.051724138","FpDensityMorgan3":"1.379310345","FractionCSP3":"0.80952381","H2O_3DPSA":"149.0","HELM":"PEPTIDE7235{P.[Aib].[dL].[dI].P.[Aib].[dL].[dI]}$PEPTIDE7235,PEPTIDE7235,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7235{P.[Aib].[dL].[dI].P.[Aib].[dL].[dI]}$PEPTIDE7235,PEPTIDE7235,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"58","HeavyAtomMolWt":"744.51","ID":"7235","Ipc":"2.15e+43","Kappa1":"9.168093369","Kappa2":"20.14744528","Kappa3":"11.92324891","LabuteASA":"446.3016173","MDCK":"","MaxAbsEStateIndex":"16.62554683","MaxAbsPartialCharge":"0.342277175","MaxEStateIndex":"16.62554683","MaxPartialCharge":"0.245606838","MinAbsEStateIndex":"2.563310233","MinAbsPartialCharge":"0.245606838","MinEStateIndex":"-7.206423053","MinPartialCharge":"-0.342277175","MolLogP":"1.8952","MolMR":"219.4562","MolWt":"817.086","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"6","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"328","Original_Name_in_Source_Literature":"D8.2","PAMPA":"-5.13","PC1":"0.591991861","PC2":"-1.572692467","PEOE_VSA1":"41.65869958","PEOE_VSA10":"47.18520531","PEOE_VSA11":"8.47105247","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"67.56098674","PEOE_VSA7":"89.22094862","PEOE_VSA8":"95.23923274","PEOE_VSA9":"8.224551337","PSA":"","Permeability":"-5.13","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C1=O","SMR_VSA1":"137.2974146","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"41.65869958","SMR_VSA4":"23.57583074","SMR_VSA5":"180.3913099","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":"['P', 'Aib', 'dL', 'dI', 'P', 'Aib', 'dL', 'dI']","Sequence_LogP":"[0.2794999999999998, 0.1832999999999998, 0.8193999999999995, 0.8193999999999999, 0.2794999999999998, 0.1832999999999998, 0.8193999999999995, 0.8193999999999999]","Sequence_TPSA":"[20.31, 29.1, 29.1, 29.1, 20.31, 29.1, 29.1, 29.1]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"117.236182","SlogP_VSA3":"38.35629747","SlogP_VSA4":"23.57583074","SlogP_VSA5":"223.6761693","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7235","TPSA":"215.22","T_PAMPA":"","VSA_EState1":"630.8488061","VSA_EState10":"0.0","VSA_EState2":"125.7371744","VSA_EState3":"-17.12874455","VSA_EState4":"-13.67887203","VSA_EState5":"-63.36524174","VSA_EState6":"-42.12355091","VSA_EState7":"-49.61590381","VSA_EState8":"-82.84033414","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"8","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.212400038"},"row_index":83,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.49e-16","BCUT2D_CHGLO":"-2.72447058","BCUT2D_LOGPHI":"-3.69e-16","BCUT2D_LOGPLOW":"-2.885165348","BCUT2D_MRHI":"-1.85e-16","BCUT2D_MRLOW":"-1.135690548","BCUT2D_MWHI":"-1.5e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"4.037171567","BertzCT":"4925.086387","CHCl3_3DPSA":"135.0","Caco2":"-5.14","Chi0":"118.7376043","Chi0n":"112.3436951","Chi0v":"30.34369509","Chi1":"61.61837259","Chi1n":"56.1439835","Chi1v":"15.35512912","Chi2n":"10.61753608","Chi2v":"10.61753608","Chi3n":"6.450221186","Chi3v":"6.450221186","Chi4n":"3.979872107","Chi4v":"3.979872107","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"338.1276187","EState_VSA10":"38.54557366","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"74.02096203","ExactMolWt":"886.6255616","FpDensityMorgan1":"0.587301587","FpDensityMorgan2":"1.015873016","FpDensityMorgan3":"1.412698413","FractionCSP3":"0.829787234","H2O_3DPSA":"139.0","HELM":"PEPTIDE7236{[dL].[dV].P.[Me_dL].[dL].[dI].P.[Me_dL]}$PEPTIDE7236,PEPTIDE7236,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7236{[dL].[dV].P.[Me_dL].[dL].[dI].P.[Me_dL]}$PEPTIDE7236,PEPTIDE7236,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"63","HeavyAtomMolWt":"804.565","ID":"7236","Ipc":"1.56e+51","Kappa1":"9.618848349","Kappa2":"23.61986282","Kappa3":"13.87693481","LabuteASA":"492.4798626","MDCK":"","MaxAbsEStateIndex":"17.08953906","MaxAbsPartialCharge":"0.342504317","MaxEStateIndex":"17.08953906","MaxPartialCharge":"0.245606957","MinAbsEStateIndex":"2.753987644","MinAbsPartialCharge":"0.245606957","MinEStateIndex":"-7.555805182","MinPartialCharge":"-0.342504317","MolLogP":"3.4617","MolMR":"242.4218","MolWt":"887.221","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"358","Original_Name_in_Source_Literature":"D8.3","PAMPA":"-5.34","PC1":"-0.5375423","PC2":"-1.860242322","PEOE_VSA1":"40.83889234","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"88.59563031","PEOE_VSA7":"86.34714532","PEOE_VSA8":"122.8984721","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-5.34","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O","SMR_VSA1":"150.9228332","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.83889234","SMR_VSA4":"35.36374611","SMR_VSA5":"187.7221693","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dL', 'dV', 'P', 'Me_dL', 'dL', 'dI', 'P', 'Me_dL']","Sequence_LogP":"[0.8193999999999995, 0.4292999999999995, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999999, 0.2794999999999998, 1.1616]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"141.9455897","SlogP_VSA3":"38.35629747","SlogP_VSA4":"35.36374611","SlogP_VSA5":"246.4981969","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7236","TPSA":"197.64","T_PAMPA":"","VSA_EState1":"728.2499679","VSA_EState10":"0.0","VSA_EState2":"123.6308592","VSA_EState3":"-12.51883273","VSA_EState4":"0.0","VSA_EState5":"-79.60125345","VSA_EState6":"-59.21973412","VSA_EState7":"-59.59018115","VSA_EState8":"-96.86749239","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","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":"8","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.24209461"},"row_index":84,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.79e-16","BCUT2D_CHGLO":"-2.715847533","BCUT2D_LOGPHI":"-2.77e-16","BCUT2D_LOGPLOW":"-2.85707279","BCUT2D_MRHI":"-1.48e-16","BCUT2D_MRLOW":"-1.13567139","BCUT2D_MWHI":"5.59e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.704083441","BertzCT":"4586.243498","CHCl3_3DPSA":"115.0","Caco2":"","Chi0":"112.2376043","Chi0n":"105.8436951","Chi0v":"29.84369509","Chi1":"58.79102232","Chi1n":"53.4467699","Chi1v":"15.55234271","Chi2n":"10.91335647","Chi2v":"10.91335647","Chi3n":"6.975525273","Chi3v":"6.975525273","Chi4n":"4.51473921","Chi4v":"4.51473921","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"330.2248217","EState_VSA10":"35.7218895","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"68.53792781","ExactMolWt":"868.5786114","FpDensityMorgan1":"0.516129032","FpDensityMorgan2":"0.806451613","FpDensityMorgan3":"1.112903226","FractionCSP3":"0.826086957","H2O_3DPSA":"105.0","HELM":"PEPTIDE7237{[dP].P.[Me_dL].[dL].[dP].P.[Me_dL].[dL]}$PEPTIDE7237,PEPTIDE7237,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7237{[dP].P.[Me_dL].[dL].[dP].P.[Me_dL].[dL]}$PEPTIDE7237,PEPTIDE7237,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"62","HeavyAtomMolWt":"792.554","ID":"7237","Ipc":"3.18e+48","Kappa1":"9.805408467","Kappa2":"20.95950912","Kappa3":"10.91664135","LabuteASA":"475.9772649","MDCK":"","MaxAbsEStateIndex":"16.90190607","MaxAbsPartialCharge":"0.342496078","MaxEStateIndex":"16.90190607","MaxPartialCharge":"0.245559606","MinAbsEStateIndex":"2.542213671","MinAbsPartialCharge":"0.245559606","MinEStateIndex":"-7.379875752","MinPartialCharge":"-0.342496078","MolLogP":"2.772","MolMR":"233.7374","MolWt":"869.162","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"2","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"5","NumAliphaticRings":"5","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"2","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"5","NumSaturatedRings":"5","NumValenceElectrons":"348","Original_Name_in_Source_Literature":"D8.4","PAMPA":"-6.87","PC1":"1.109790302","PC2":"-2.279179207","PEOE_VSA1":"40.01908509","PEOE_VSA10":"48.14313975","PEOE_VSA11":"2.823684157","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"100.0509296","PEOE_VSA8":"130.4091572","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-6.87","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O","SMR_VSA1":"142.6161148","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.01908509","SMR_VSA4":"23.57583074","SMR_VSA5":"179.4333755","SMR_VSA6":"39.93909254","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dP', 'P', 'Me_dL', 'dL', 'dP', 'P', 'Me_dL', 'dL']","Sequence_LogP":"[0.2794999999999998, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.2794999999999998, 0.2794999999999998, 1.1616, 0.8193999999999995]","Sequence_TPSA":"[20.31, 20.31, 20.31, 29.1, 20.31, 20.31, 20.31, 29.1]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"164.7391285","SlogP_VSA3":"38.35629747","SlogP_VSA4":"23.57583074","SlogP_VSA5":"232.7263689","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7237","TPSA":"180.06","T_PAMPA":"","VSA_EState1":"679.8156589","VSA_EState10":"0.0","VSA_EState2":"118.5595562","VSA_EState3":"-5.9918295","VSA_EState4":"0.0","VSA_EState5":"-63.39655846","VSA_EState6":"-56.75987109","VSA_EState7":"-76.07346802","VSA_EState8":"-83.32015466","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"2","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":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"4","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.374095207"},"row_index":85,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.32e-16","BCUT2D_CHGLO":"-2.699332773","BCUT2D_LOGPHI":"-1.92e-16","BCUT2D_LOGPLOW":"-2.880766197","BCUT2D_MRHI":"-1.3e-16","BCUT2D_MRLOW":"-1.13470907","BCUT2D_MWHI":"8.43e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.625844417","BertzCT":"4935.497065","CHCl3_3DPSA":"173.0","Caco2":"-4.67","Chi0":"109.2017059","Chi0n":"102.3436951","Chi0v":"30.34369509","Chi1":"58.0824742","Chi1n":"51.6175903","Chi1v":"15.88152232","Chi2n":"10.88073268","Chi2v":"10.88073268","Chi3n":"6.72367594","Chi3v":"6.72367594","Chi4n":"4.272758289","Chi4v":"4.272758289","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"334.0357143","EState_VSA10":"30.36210585","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"68.53792781","ExactMolWt":"876.5473113","FpDensityMorgan1":"0.587301587","FpDensityMorgan2":"1.015873016","FpDensityMorgan3":"1.53968254","FractionCSP3":"0.70212766","H2O_3DPSA":"166.0","HELM":"PEPTIDE7238{F.L.P.[dP].[dL].V.[dP].[dL]}$PEPTIDE7238,PEPTIDE7238,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7238{F.L.P.[dP].[dL].V.[dP].[dL]}$PEPTIDE7238,PEPTIDE7238,1:R1-8:R2$$$","HallKierAlpha":"-5.02","HeavyAtomCount":"63","HeavyAtomMolWt":"804.565","ID":"7238","Ipc":"6.34e+46","Kappa1":"10.48680407","Kappa2":"22.05445121","Kappa3":"12.58660728","LabuteASA":"474.1398531","MDCK":"","MaxAbsEStateIndex":"16.8058456","MaxAbsPartialCharge":"0.342504271","MaxEStateIndex":"16.8058456","MaxPartialCharge":"0.245596041","MinAbsEStateIndex":"1.902196577","MinAbsPartialCharge":"0.245596041","MinEStateIndex":"-7.080760568","MinPartialCharge":"-0.342504271","MolLogP":"2.434","MolMR":"237.2075","MolWt":"877.141","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"5","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"4","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"5","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"4","NumSaturatedRings":"4","NumValenceElectrons":"348","Original_Name_in_Source_Literature":"D8.5","PAMPA":"-5.24","PC1":"1.434987948","PC2":"-0.821070646","PEOE_VSA1":"41.24879596","PEOE_VSA10":"48.14313975","PEOE_VSA11":"7.059210392","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"85.02723048","PEOE_VSA7":"86.49560635","PEOE_VSA8":"99.88446599","PEOE_VSA9":"17.81986123","PSA":"","Permeability":"-5.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O","SMR_VSA1":"137.2563311","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"41.24879596","SMR_VSA4":"23.57583074","SMR_VSA5":"166.6875257","SMR_VSA6":"19.49057905","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['F', 'L', 'P', 'dP', 'dL', 'V', 'dP', 'dL']","Sequence_LogP":"[1.0159999999999998, 0.8193999999999995, 0.2794999999999998, 0.2794999999999998, 0.8193999999999995, 0.4292999999999995, 0.2794999999999998, 0.8193999999999995]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"26.54906677","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"129.5908858","SlogP_VSA3":"44.72922237","SlogP_VSA4":"23.57583074","SlogP_VSA5":"209.5757358","SlogP_VSA6":"30.21209354","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7238","TPSA":"206.43","T_PAMPA":"","VSA_EState1":"641.1353744","VSA_EState10":"0.0","VSA_EState2":"124.9764138","VSA_EState3":"-13.84225968","VSA_EState4":"-2.867253644","VSA_EState5":"-61.58124232","VSA_EState6":"-66.22302061","VSA_EState7":"-61.58114394","VSA_EState8":"-63.43353466","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"8","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":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.248719422"},"row_index":86,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.36e-16","BCUT2D_CHGLO":"-2.707413106","BCUT2D_LOGPHI":"-2.22e-16","BCUT2D_LOGPLOW":"-2.878575521","BCUT2D_MRHI":"-7.21e-17","BCUT2D_MRLOW":"-1.135355262","BCUT2D_MWHI":"4.4e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.7093634","BertzCT":"4306.216634","CHCl3_3DPSA":"132.0","Caco2":"-6.13","Chi0":"103.7376043","Chi0n":"97.34369509","Chi0v":"27.34369509","Chi1":"54.11837259","Chi1n":"48.6439835","Chi1v":"13.85512912","Chi2n":"9.617536077","Chi2v":"9.617536077","Chi3n":"5.845016088","Chi3v":"5.845016088","Chi4n":"3.502116206","Chi4v":"3.502116206","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"299.8900693","EState_VSA10":"20.68462891","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"75.43280411","ExactMolWt":"802.5316612","FpDensityMorgan1":"0.614035088","FpDensityMorgan2":"1.105263158","FpDensityMorgan3":"1.649122807","FractionCSP3":"0.804878049","H2O_3DPSA":"133.0","HELM":"PEPTIDE7239{L.P.[dP].L.[dV].[Me_dA].[Me_dA].[dL]}$PEPTIDE7239,PEPTIDE7239,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7239{L.P.[dP].L.[dV].[Me_dA].[Me_dA].[dL]}$PEPTIDE7239,PEPTIDE7239,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"57","HeavyAtomMolWt":"732.499","ID":"7239","Ipc":"1.1300000000000001e+42","Kappa1":"9.081186399","Kappa2":"20.44771927","Kappa3":"11.90405939","LabuteASA":"437.4305639","MDCK":"","MaxAbsEStateIndex":"16.5785341","MaxAbsPartialCharge":"0.342513904","MaxEStateIndex":"16.5785341","MaxPartialCharge":"0.245559486","MinAbsEStateIndex":"2.39865855","MinAbsPartialCharge":"0.245559486","MinEStateIndex":"-7.107729749","MinPartialCharge":"-0.342513904","MolLogP":"1.4093","MolMR":"214.8598","MolWt":"803.059","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"D8.6","PAMPA":"-5.47","PC1":"1.641510101","PC2":"-2.087749971","PEOE_VSA1":"40.83889234","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"81.89008929","PEOE_VSA8":"106.4493694","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-5.47","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)NC1=O","SMR_VSA1":"134.4737305","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.83889234","SMR_VSA4":"23.57583074","SMR_VSA5":"161.2725352","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'P', 'dP', 'L', 'dV', 'Me_dA', 'Me_dA', 'dL']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 0.2794999999999998, 0.8193999999999995, 0.4292999999999995, 0.1353999999999999, 0.1353999999999999, 0.8193999999999995]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"141.9455897","SlogP_VSA3":"38.35629747","SlogP_VSA4":"23.57583074","SlogP_VSA5":"203.5994602","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7239","TPSA":"197.64","T_PAMPA":"","VSA_EState1":"610.3293475","VSA_EState10":"0.0","VSA_EState2":"119.5761352","VSA_EState3":"-11.32450361","VSA_EState4":"0.0","VSA_EState5":"-61.80141671","VSA_EState6":"-55.02627324","VSA_EState7":"-43.52770685","VSA_EState8":"-81.64224894","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","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":"8","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.29651882"},"row_index":87,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.02e-16","BCUT2D_CHGLO":"-2.741875104","BCUT2D_LOGPHI":"-3.05e-16","BCUT2D_LOGPLOW":"-2.877692392","BCUT2D_MRHI":"-1.68e-16","BCUT2D_MRLOW":"-1.136538441","BCUT2D_MWHI":"2.87e-16","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.376847962","BertzCT":"5479.692438","CHCl3_3DPSA":"119.0","Caco2":"","Chi0":"123.7017059","Chi0n":"116.8436951","Chi0v":"32.84369509","Chi1":"65.00512393","Chi1n":"58.6703767","Chi1v":"16.82873591","Chi2n":"11.59114287","Chi2v":"11.59114287","Chi3n":"7.051766432","Chi3v":"7.051766432","Chi4n":"4.435863694","Chi4v":"4.435863694","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"367.24427","EState_VSA10":"48.09980003","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"67.16716925","ExactMolWt":"948.6412116","FpDensityMorgan1":"0.558823529","FpDensityMorgan2":"1.0","FpDensityMorgan3":"1.544117647","FractionCSP3":"0.730769231","H2O_3DPSA":"121.0","HELM":"PEPTIDE7240{F.[dP].P.L.[Me_dL].[Me_dL].[Me_dL].L}$PEPTIDE7240,PEPTIDE7240,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7240{F.[dP].P.L.[Me_dL].[Me_dL].[Me_dL].L}$PEPTIDE7240,PEPTIDE7240,1:R1-8:R2$$$","HallKierAlpha":"-5.02","HeavyAtomCount":"68","HeavyAtomMolWt":"864.62","ID":"7240","Ipc":"7.21e+54","Kappa1":"10.75571043","Kappa2":"25.01871044","Kappa3":"14.50545531","LabuteASA":"524.1338705","MDCK":"","MaxAbsEStateIndex":"17.61136025","MaxAbsPartialCharge":"0.342504317","MaxEStateIndex":"17.61136025","MaxPartialCharge":"0.245675665","MinAbsEStateIndex":"1.994897998","MinAbsPartialCharge":"0.245675665","MinEStateIndex":"-8.028047239","MinPartialCharge":"-0.342504317","MolLogP":"4.3906","MolMR":"262.3571","MolWt":"949.292","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"3","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"380","Original_Name_in_Source_Literature":"D8.7","PAMPA":"-5.9","PC1":"-0.426696067","PC2":"-0.072419979","PEOE_VSA1":"40.42898871","PEOE_VSA10":"48.14313975","PEOE_VSA11":"4.235526235","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"98.73101471","PEOE_VSA7":"92.38956403","PEOE_VSA8":"133.5057068","PEOE_VSA9":"17.81986123","PSA":"","Permeability":"-5.9","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O","SMR_VSA1":"153.6232668","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.42898871","SMR_VSA4":"29.46978843","SMR_VSA5":"180.3913099","SMR_VSA6":"33.92120007","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['F', 'dP', 'P', 'L', 'Me_dL', 'Me_dL', 'Me_dL', 'L']","Sequence_LogP":"[1.0159999999999998, 0.2794999999999998, 0.2794999999999998, 0.8193999999999995, 1.1616, 1.1616, 1.1616, 0.8193999999999995]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31, 20.31, 29.1]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"153.8213263","SlogP_VSA3":"44.72922237","SlogP_VSA4":"29.46978843","SlogP_VSA5":"242.4701398","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7240","TPSA":"188.85","T_PAMPA":"","VSA_EState1":"756.2407862","VSA_EState10":"0.0","VSA_EState2":"122.540164","VSA_EState3":"-9.103202584","VSA_EState4":"-2.992350615","VSA_EState5":"-73.2207999","VSA_EState6":"-71.36180771","VSA_EState7":"-66.69558413","VSA_EState8":"-92.57387194","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","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":"8","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":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.275297169"},"row_index":88,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.27e-16","BCUT2D_CHGLO":"-2.72632586","BCUT2D_LOGPHI":"-3.24e-16","BCUT2D_LOGPLOW":"-2.889761703","BCUT2D_MRHI":"-2.25e-16","BCUT2D_MRLOW":"-1.135690535","BCUT2D_MWHI":"1.42e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"4.051521033","BertzCT":"4991.086387","CHCl3_3DPSA":"127.0","Caco2":"-4.64","Chi0":"118.7376043","Chi0n":"112.3436951","Chi0v":"30.34369509","Chi1":"61.61837259","Chi1n":"56.1439835","Chi1v":"15.35512912","Chi2n":"10.61753608","Chi2v":"10.61753608","Chi3n":"6.568622885","Chi3v":"6.568622885","Chi4n":"4.002088475","Chi4v":"4.002088475","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"338.1276187","EState_VSA10":"37.17481511","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"75.39172059","ExactMolWt":"886.6255616","FpDensityMorgan1":"0.587301587","FpDensityMorgan2":"1.047619048","FpDensityMorgan3":"1.523809524","FractionCSP3":"0.829787234","H2O_3DPSA":"125.0","HELM":"PEPTIDE7241{P.[Me_dL].[dL].[dI].P.[Me_dL].[dI].[dV]}$PEPTIDE7241,PEPTIDE7241,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7241{P.[Me_dL].[dL].[dI].P.[Me_dL].[dI].[dV]}$PEPTIDE7241,PEPTIDE7241,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"63","HeavyAtomMolWt":"804.565","ID":"7241","Ipc":"1.03e+51","Kappa1":"9.618848349","Kappa2":"23.61986282","Kappa3":"13.40156998","LabuteASA":"492.4798626","MDCK":"","MaxAbsEStateIndex":"17.09828209","MaxAbsPartialCharge":"0.342504317","MaxEStateIndex":"17.09828209","MaxPartialCharge":"0.245606957","MinAbsEStateIndex":"2.762801301","MinAbsPartialCharge":"0.245606957","MinEStateIndex":"-7.581979715","MinPartialCharge":"-0.342504317","MolLogP":"3.4617","MolMR":"242.4218","MolWt":"887.221","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"25","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"358","Original_Name_in_Source_Literature":"D8.8","PAMPA":"-5.23","PC1":"-0.520129905","PC2":"-1.837506575","PEOE_VSA1":"40.83889234","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"94.96855521","PEOE_VSA7":"79.97422042","PEOE_VSA8":"122.8984721","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-5.23","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC1=O","SMR_VSA1":"150.9228332","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.83889234","SMR_VSA4":"35.36374611","SMR_VSA5":"187.7221693","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'Me_dL', 'dL', 'dI', 'P', 'Me_dL', 'dI', 'dV']","Sequence_LogP":"[0.2794999999999998, 1.1616, 0.8193999999999995, 0.8193999999999999, 0.2794999999999998, 1.1616, 0.8193999999999999, 0.4292999999999995]","Sequence_TPSA":"[20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"141.9455897","SlogP_VSA3":"38.35629747","SlogP_VSA4":"35.36374611","SlogP_VSA5":"246.4981969","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7241","TPSA":"197.64","T_PAMPA":"","VSA_EState1":"728.9759254","VSA_EState10":"0.0","VSA_EState2":"123.8230147","VSA_EState3":"-12.57019036","VSA_EState4":"0.0","VSA_EState5":"-80.35595701","VSA_EState6":"-59.3780088","VSA_EState7":"-59.04983784","VSA_EState8":"-97.3616128","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","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":"8","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.24209461"},"row_index":89,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.42e-16","BCUT2D_CHGLO":"-2.730276154","BCUT2D_LOGPHI":"-2.11e-16","BCUT2D_LOGPLOW":"-2.871421174","BCUT2D_MRHI":"-4.22e-17","BCUT2D_MRLOW":"-1.13616402","BCUT2D_MWHI":"7.53e-16","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"3.129498334","BertzCT":"4817.334307","CHCl3_3DPSA":"139.0","Caco2":"-5.41","Chi0":"108.7017059","Chi0n":"101.8436951","Chi0v":"29.84369509","Chi1":"57.50512393","Chi1n":"51.1703767","Chi1v":"15.32873591","Chi2n":"10.59114287","Chi2v":"10.59114287","Chi3n":"6.564963033","Chi3v":"6.564963033","Chi4n":"4.00827501","Chi4v":"4.00827501","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"329.0067206","EState_VSA10":"26.16766313","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"72.65020348","ExactMolWt":"864.5473113","FpDensityMorgan1":"0.661290323","FpDensityMorgan2":"1.225806452","FpDensityMorgan3":"1.822580645","FractionCSP3":"0.695652174","H2O_3DPSA":"137.0","HELM":"PEPTIDE7242{[dP].[dP].[meA].[dF].A.[meL].[Me_dL].[dL]}$PEPTIDE7242,PEPTIDE7242,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7242{[dP].[dP].[meA].[dF].A.[meL].[Me_dL].[dL]}$PEPTIDE7242,PEPTIDE7242,1:R1-8:R2$$$","HallKierAlpha":"-5.02","HeavyAtomCount":"62","HeavyAtomMolWt":"792.554","ID":"7242","Ipc":"2.39e+46","Kappa1":"10.25113576","Kappa2":"21.86122277","Kappa3":"12.11785879","LabuteASA":"469.0845718","MDCK":"","MaxAbsEStateIndex":"17.07615702","MaxAbsPartialCharge":"0.342788038","MaxEStateIndex":"17.07615702","MaxPartialCharge":"0.245559606","MinAbsEStateIndex":"1.839190362","MinAbsPartialCharge":"0.245559606","MinEStateIndex":"-7.56138425","MinPartialCharge":"-0.342788038","MolLogP":"2.3382","MolMR":"234.7951","MolWt":"865.13","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"3","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"344","Original_Name_in_Source_Literature":"D8.10","PAMPA":"-5.91","PC1":"1.840018831","PC2":"-0.37780824","PEOE_VSA1":"40.42898871","PEOE_VSA10":"48.14313975","PEOE_VSA11":"4.235526235","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"81.55958309","PEOE_VSA8":"117.0566041","PEOE_VSA9":"17.81986123","PSA":"","Permeability":"-5.91","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C","SMR_VSA1":"137.1741641","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.42898871","SMR_VSA4":"17.68187306","SMR_VSA5":"153.9416759","SMR_VSA6":"33.92120007","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dP', 'dP', 'meA', 'dF', 'A', 'meL', 'Me_dL', 'dL']","Sequence_LogP":"[0.2794999999999998, 0.2794999999999998, 0.1353999999999999, 1.0159999999999998, -0.2068000000000003, 1.1616, 1.1616, 0.8193999999999995]","Sequence_TPSA":"[20.31, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"153.8213263","SlogP_VSA3":"44.72922237","SlogP_VSA4":"17.68187306","SlogP_VSA5":"199.5714031","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7242","TPSA":"188.85","T_PAMPA":"","VSA_EState1":"638.0841766","VSA_EState10":"0.0","VSA_EState2":"118.9752927","VSA_EState3":"-8.257928305","VSA_EState4":"-2.747896525","VSA_EState5":"-56.32711583","VSA_EState6":"-66.39650456","VSA_EState7":"-50.38431779","VSA_EState8":"-77.61237295","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","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":"8","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":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.355354046"},"row_index":90,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.4e-16","BCUT2D_CHGLO":"-2.698354065","BCUT2D_LOGPHI":"-2.38e-16","BCUT2D_LOGPLOW":"-2.872773944","BCUT2D_MRHI":"-1.34e-16","BCUT2D_MRLOW":"-1.134706661","BCUT2D_MWHI":"6.39e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"2.559703739","BertzCT":"4162.539766","CHCl3_3DPSA":"154.0","Caco2":"","Chi0":"102.2376043","Chi0n":"95.84369509","Chi0v":"27.84369509","Chi1":"53.86837259","Chi1n":"48.3939835","Chi1v":"14.60512912","Chi2n":"10.21614287","Chi2v":"10.21614287","Chi3n":"6.535631383","Chi3v":"6.535631383","Chi4n":"4.183323301","Chi4v":"4.183323301","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"304.3471253","EState_VSA10":"24.8379881","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"68.53792781","ExactMolWt":"812.5160111","FpDensityMorgan1":"0.534482759","FpDensityMorgan2":"0.862068966","FpDensityMorgan3":"1.189655172","FractionCSP3":"0.80952381","H2O_3DPSA":"154.0","HELM":"PEPTIDE7243{[dL].V.[dP].P.[dL].V.[dP].P}$PEPTIDE7243,PEPTIDE7243,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7243{[dL].V.[dP].P.[dL].V.[dP].P}$PEPTIDE7243,PEPTIDE7243,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"58","HeavyAtomMolWt":"744.51","ID":"7243","Ipc":"9.19e+42","Kappa1":"9.462018142","Kappa2":"19.21868982","Kappa3":"9.95223124","LabuteASA":"438.9739027","MDCK":"","MaxAbsEStateIndex":"16.51487164","MaxAbsPartialCharge":"0.342504271","MaxEStateIndex":"16.51487164","MaxPartialCharge":"0.245596163","MinAbsEStateIndex":"2.349678997","MinAbsPartialCharge":"0.245596163","MinEStateIndex":"-6.955241864","MinPartialCharge":"-0.342504271","MolLogP":"1.3074","MolMR":"215.2488","MolWt":"813.054","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"5","NumAliphaticRings":"5","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"14","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"5","NumSaturatedRings":"5","NumValenceElectrons":"324","Original_Name_in_Source_Literature":"D8.12","PAMPA":"-6.74","PC1":"1.911744572","PC2":"-2.621795489","PEOE_VSA1":"40.83889234","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"87.30507975","PEOE_VSA8":"102.7499179","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-6.74","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O","SMR_VSA1":"131.7322134","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.83889234","SMR_VSA4":"23.57583074","SMR_VSA5":"166.6875257","SMR_VSA6":"25.98743874","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dL', 'V', 'dP', 'P', 'dL', 'V', 'dP', 'P']","Sequence_LogP":"[0.8193999999999995, 0.4292999999999995, 0.2794999999999998, 0.2794999999999998, 0.8193999999999995, 0.4292999999999995, 0.2794999999999998, 0.2794999999999998]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"140.9876552","SlogP_VSA3":"38.35629747","SlogP_VSA4":"23.57583074","SlogP_VSA5":"206.2729335","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7243","TPSA":"197.64","T_PAMPA":"","VSA_EState1":"601.5510158","VSA_EState10":"0.0","VSA_EState2":"121.2012158","VSA_EState3":"-10.96639573","VSA_EState4":"0.0","VSA_EState5":"-60.98640785","VSA_EState6":"-53.98852875","VSA_EState7":"-59.83070277","VSA_EState8":"-69.14686317","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"4","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.30808912"},"row_index":91,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.15e-16","BCUT2D_CHGLO":"-2.713745047","BCUT2D_LOGPHI":"-1.61e-16","BCUT2D_LOGPLOW":"-2.875601758","BCUT2D_MRHI":"8.15e-18","BCUT2D_MRLOW":"-1.135657278","BCUT2D_MWHI":"1.18e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.409262046","BertzCT":"5582.959379","CHCl3_3DPSA":"134.0","Caco2":"","Chi0":"116.6658075","Chi0n":"109.3436951","Chi0v":"33.34369509","Chi1":"62.68055042","Chi1n":"55.4203767","Chi1v":"17.57873591","Chi2n":"12.07794627","Chi2v":"12.07794627","Chi3n":"7.77537323","Chi3v":"7.77537323","Chi4n":"4.901906084","Chi4v":"4.901906084","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"369.7182889","EState_VSA10":"42.61676581","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"61.68413503","ExactMolWt":"952.5786114","FpDensityMorgan1":"0.608695652","FpDensityMorgan2":"1.144927536","FpDensityMorgan3":"1.739130435","FractionCSP3":"0.622641509","H2O_3DPSA":"135.0","HELM":"PEPTIDE7244{P.I.[dF].[meF].P.[Me_dL].[dL].[dP]}$PEPTIDE7244,PEPTIDE7244,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7244{P.I.[dF].[meF].P.[Me_dL].[dL].[dP]}$PEPTIDE7244,PEPTIDE7244,1:R1-8:R2$$$","HallKierAlpha":"-5.8","HeavyAtomCount":"69","HeavyAtomMolWt":"876.631","ID":"7244","Ipc":"1.01e+51","Kappa1":"11.75891705","Kappa2":"23.67390414","Kappa3":"12.51636834","LabuteASA":"515.120659","MDCK":"","MaxAbsEStateIndex":"17.46100167","MaxAbsPartialCharge":"0.342496078","MaxEStateIndex":"17.46100167","MaxPartialCharge":"0.24589053","MinAbsEStateIndex":"1.949918644","MinAbsPartialCharge":"0.24589053","MinEStateIndex":"-7.432870828","MinPartialCharge":"-0.342496078","MolLogP":"3.7051","MolMR":"261.7701","MolWt":"953.239","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"4","NumAliphaticRings":"4","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"3","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"4","NumSaturatedRings":"4","NumValenceElectrons":"376","Original_Name_in_Source_Literature":"D8.14","PAMPA":"-6.01","PC1":"1.30755882","PC2":"0.868782168","PEOE_VSA1":"40.42898871","PEOE_VSA10":"48.14313975","PEOE_VSA11":"4.235526235","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"107.9084647","PEOE_VSA7":"79.79217525","PEOE_VSA8":"121.5798032","PEOE_VSA9":"24.67365401","PSA":"","Permeability":"-6.01","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O","SMR_VSA1":"142.6571983","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.42898871","SMR_VSA4":"17.68187306","SMR_VSA5":"159.3566664","SMR_VSA6":"33.44223285","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'I', 'dF', 'meF', 'P', 'Me_dL', 'dL', 'dP']","Sequence_LogP":"[0.2794999999999998, 0.8193999999999999, 1.0159999999999998, 1.3581999999999996, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.2794999999999998]","Sequence_TPSA":"[20.31, 29.1, 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":"153.3423591","SlogP_VSA3":"51.10214728","SlogP_VSA4":"17.68187306","SlogP_VSA5":"209.6599544","SlogP_VSA6":"60.42418708","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7244","TPSA":"188.85","T_PAMPA":"","VSA_EState1":"689.6597701","VSA_EState10":"0.0","VSA_EState2":"123.1934785","VSA_EState3":"-8.551876188","VSA_EState4":"-5.939084409","VSA_EState5":"-57.17645856","VSA_EState6":"-79.8286296","VSA_EState7":"-68.88417493","VSA_EState8":"-65.88969162","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","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":"8","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":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.321702266"},"row_index":92,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.84e-16","BCUT2D_CHGLO":"-2.71421731","BCUT2D_LOGPHI":"-1.61e-16","BCUT2D_LOGPLOW":"-2.875707779","BCUT2D_MRHI":"-9.9e-18","BCUT2D_MRLOW":"-1.135673534","BCUT2D_MWHI":"1.69e-15","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.715568878","BertzCT":"5341.097008","CHCl3_3DPSA":"130.0","Caco2":"","Chi0":"113.6658075","Chi0n":"106.3436951","Chi0v":"32.34369509","Chi1":"60.93055042","Chi1n":"53.6703767","Chi1v":"16.82873591","Chi2n":"11.47933948","Chi2v":"11.47933948","Chi3n":"7.208030297","Chi3v":"7.208030297","Chi4n":"4.436135973","Chi4v":"4.436135973","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"357.9303735","EState_VSA10":"34.39221447","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"67.16716925","ExactMolWt":"926.5629613","FpDensityMorgan1":"0.671641791","FpDensityMorgan2":"1.28358209","FpDensityMorgan3":"1.910447761","FractionCSP3":"0.607843137","H2O_3DPSA":"129.0","HELM":"PEPTIDE7245{P.I.[dF].[meF].P.[Me_dL].[dL].[Sar]}$PEPTIDE7245,PEPTIDE7245,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7245{P.I.[dF].[meF].P.[Me_dL].[dL].[Sar]}$PEPTIDE7245,PEPTIDE7245,1:R1-8:R2$$$","HallKierAlpha":"-5.8","HeavyAtomCount":"67","HeavyAtomMolWt":"852.609","ID":"7245","Ipc":"2.03e+49","Kappa1":"11.44632134","Kappa2":"23.77596206","Kappa3":"13.21902028","LabuteASA":"500.5866649","MDCK":"","MaxAbsEStateIndex":"17.38718081","MaxAbsPartialCharge":"0.342496432","MaxEStateIndex":"17.38718081","MaxPartialCharge":"0.24589053","MinAbsEStateIndex":"1.932652718","MinAbsPartialCharge":"0.24589053","MinEStateIndex":"-7.364873142","MinPartialCharge":"-0.342496432","MolLogP":"3.1725","MolMR":"254.6721","MolWt":"927.201","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"3","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"366","Original_Name_in_Source_Literature":"D8.15","PAMPA":"-6.11","PC1":"1.700472936","PC2":"1.262552881","PEOE_VSA1":"40.42898871","PEOE_VSA10":"42.12524728","PEOE_VSA11":"4.235526235","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"107.9084647","PEOE_VSA7":"67.04632545","PEOE_VSA8":"117.9464948","PEOE_VSA9":"32.54127225","PSA":"","Permeability":"-6.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O","SMR_VSA1":"139.9156812","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.42898871","SMR_VSA4":"17.68187306","SMR_VSA5":"140.5929241","SMR_VSA6":"40.41805975","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'I', 'dF', 'meF', 'P', 'Me_dL', 'dL', 'Sar']","Sequence_LogP":"[0.2794999999999998, 0.8193999999999999, 1.0159999999999998, 1.3581999999999996, 0.2794999999999998, 1.1616, 0.8193999999999995, -0.2531000000000001]","Sequence_TPSA":"[20.31, 29.1, 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":"154.3002935","SlogP_VSA3":"51.10214728","SlogP_VSA4":"17.68187306","SlogP_VSA5":"194.1725875","SlogP_VSA6":"60.42418708","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7245","TPSA":"188.85","T_PAMPA":"","VSA_EState1":"664.3297595","VSA_EState10":"0.0","VSA_EState2":"121.1575413","VSA_EState3":"-8.446052124","VSA_EState4":"-5.897731961","VSA_EState5":"-56.55332696","VSA_EState6":"-72.38968666","VSA_EState7":"-56.28253671","VSA_EState8":"-71.83463309","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","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":"8","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.324260497"},"row_index":93,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.75e-16","BCUT2D_CHGLO":"-2.717406692","BCUT2D_LOGPHI":"-2.56e-16","BCUT2D_LOGPLOW":"-2.88716464","BCUT2D_MRHI":"-2.45e-16","BCUT2D_MRLOW":"-1.135011212","BCUT2D_MWHI":"1.45e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.143816703","BertzCT":"4656.410687","CHCl3_3DPSA":"141.0","Caco2":"","Chi0":"109.2376043","Chi0n":"102.8436951","Chi0v":"28.84369509","Chi1":"57.11837259","Chi1n":"51.6439835","Chi1v":"14.85512912","Chi2n":"10.35433948","Chi2v":"10.35433948","Chi3n":"6.548827984","Chi3v":"6.548827984","Chi4n":"4.074213647","Chi4v":"4.074213647","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"318.0509096","EState_VSA10":"26.20874666","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"75.39172059","ExactMolWt":"842.5629613","FpDensityMorgan1":"0.616666667","FpDensityMorgan2":"1.15","FpDensityMorgan3":"1.75","FractionCSP3":"0.818181818","H2O_3DPSA":"140.0","HELM":"PEPTIDE7246{[dP].[dL].V.[dP].[dP].[meL].[dV].I}$PEPTIDE7246,PEPTIDE7246,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7246{[dP].[dL].V.[dP].[dP].[meL].[dV].I}$PEPTIDE7246,PEPTIDE7246,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"60","HeavyAtomMolWt":"768.532","ID":"7246","Ipc":"6.33e+45","Kappa1":"9.486699771","Kappa2":"21.02533251","Kappa3":"11.16739294","LabuteASA":"461.1394411","MDCK":"","MaxAbsEStateIndex":"16.79588992","MaxAbsPartialCharge":"0.342504271","MaxEStateIndex":"16.79588992","MaxPartialCharge":"0.245606838","MinAbsEStateIndex":"2.494786303","MinAbsPartialCharge":"0.245606838","MinEStateIndex":"-7.342629627","MinPartialCharge":"-0.342504271","MolLogP":"2.1895","MolMR":"226.5268","MolWt":"843.124","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"4","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"4","NumSaturatedRings":"4","NumValenceElectrons":"338","Original_Name_in_Source_Literature":"D8.16","PAMPA":"-5.67","PC1":"1.001726134","PC2":"-2.334093915","PEOE_VSA1":"40.83889234","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"74.89184607","PEOE_VSA7":"80.45318764","PEOE_VSA8":"111.4534364","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-5.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C1=O","SMR_VSA1":"139.9567647","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.83889234","SMR_VSA4":"29.46978843","SMR_VSA5":"174.018385","SMR_VSA6":"26.46640595","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dP', 'dL', 'V', 'dP', 'dP', 'meL', 'dV', 'I']","Sequence_LogP":"[0.2794999999999998, 0.8193999999999995, 0.4292999999999995, 0.2794999999999998, 0.2794999999999998, 1.1616, 0.4292999999999995, 0.8193999999999999]","Sequence_TPSA":"[20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"141.4666225","SlogP_VSA3":"38.35629747","SlogP_VSA4":"29.46978843","SlogP_VSA5":"221.8283442","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7246","TPSA":"197.64","T_PAMPA":"","VSA_EState1":"655.555975","VSA_EState10":"0.0","VSA_EState2":"122.3262438","VSA_EState3":"-11.7151895","VSA_EState4":"0.0","VSA_EState5":"-70.43699621","VSA_EState6":"-56.45251972","VSA_EState7":"-55.89532962","VSA_EState8":"-83.04885044","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","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":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.285413763"},"row_index":94,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.24e-16","BCUT2D_CHGLO":"-2.715118214","BCUT2D_LOGPHI":"-1.73e-16","BCUT2D_LOGPLOW":"-2.872261431","BCUT2D_MRHI":"-8.58e-17","BCUT2D_MRLOW":"-1.135656949","BCUT2D_MWHI":"9.03e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.666701084","BertzCT":"4957.98729","CHCl3_3DPSA":"111.0","Caco2":"","Chi0":"109.2017059","Chi0n":"102.3436951","Chi0v":"30.34369509","Chi1":"58.00512393","Chi1n":"51.6703767","Chi1v":"15.82873591","Chi2n":"10.95294627","Chi2v":"10.95294627","Chi3n":"7.03197153","Chi3v":"7.03197153","Chi4n":"4.361636317","Chi4v":"4.361636317","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"334.4217111","EState_VSA10":"33.02145591","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"65.7964107","ExactMolWt":"876.5473113","FpDensityMorgan1":"0.698412698","FpDensityMorgan2":"1.26984127","FpDensityMorgan3":"1.857142857","FractionCSP3":"0.70212766","H2O_3DPSA":"110.0","HELM":"PEPTIDE7247{P.[Me_dL].[dL].F.[dP].[dP].[Me_dA].I}$PEPTIDE7247,PEPTIDE7247,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7247{P.[Me_dL].[dL].F.[dP].[dP].[Me_dA].I}$PEPTIDE7247,PEPTIDE7247,1:R1-8:R2$$$","HallKierAlpha":"-5.02","HeavyAtomCount":"63","HeavyAtomMolWt":"804.565","ID":"7247","Ipc":"5.720000000000001e+46","Kappa1":"10.48680407","Kappa2":"21.57229587","Kappa3":"11.38840592","LabuteASA":"474.4436828","MDCK":"","MaxAbsEStateIndex":"16.88722803","MaxAbsPartialCharge":"0.342504317","MaxEStateIndex":"16.88722803","MaxPartialCharge":"0.245675665","MinAbsEStateIndex":"1.899338478","MinAbsPartialCharge":"0.245675665","MinEStateIndex":"-7.387895921","MinPartialCharge":"-0.342504317","MolLogP":"2.4823","MolMR":"237.2981","MolWt":"877.141","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"4","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"3","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"4","NumSaturatedRings":"4","NumValenceElectrons":"348","Original_Name_in_Source_Literature":"D8.17","PAMPA":"-6.14","PC1":"2.116489984","PC2":"-0.669530412","PEOE_VSA1":"40.42898871","PEOE_VSA10":"48.14313975","PEOE_VSA11":"4.235526235","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"77.69637114","PEOE_VSA7":"81.08061588","PEOE_VSA8":"116.5776369","PEOE_VSA9":"17.81986123","PSA":"","Permeability":"-6.14","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O","SMR_VSA1":"137.1741641","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.42898871","SMR_VSA4":"17.68187306","SMR_VSA5":"159.8356336","SMR_VSA6":"33.44223285","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'Me_dL', 'dL', 'F', 'dP', 'dP', 'Me_dA', 'I']","Sequence_LogP":"[0.2794999999999998, 1.1616, 0.8193999999999995, 1.0159999999999998, 0.2794999999999998, 0.2794999999999998, 0.1353999999999999, 0.8193999999999999]","Sequence_TPSA":"[20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 20.31, 29.1]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"153.3423591","SlogP_VSA3":"44.72922237","SlogP_VSA4":"17.68187306","SlogP_VSA5":"205.4653608","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7247","TPSA":"188.85","T_PAMPA":"","VSA_EState1":"643.0251511","VSA_EState10":"0.0","VSA_EState2":"120.5118371","VSA_EState3":"-8.529312814","VSA_EState4":"-2.86032162","VSA_EState5":"-56.34822428","VSA_EState6":"-66.65381227","VSA_EState7":"-61.5651239","VSA_EState8":"-70.99685996","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","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":"8","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":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.355466932"},"row_index":95,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.79e-16","BCUT2D_CHGLO":"-2.717414552","BCUT2D_LOGPHI":"-2.58e-16","BCUT2D_LOGPLOW":"-2.874425158","BCUT2D_MRHI":"-1.58e-16","BCUT2D_MRLOW":"-1.135216919","BCUT2D_MWHI":"2.11e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.816850321","BertzCT":"4430.474309","CHCl3_3DPSA":"127.0","Caco2":"","Chi0":"106.2376043","Chi0n":"99.84369509","Chi0v":"27.84369509","Chi1":"55.32969745","Chi1n":"49.9203767","Chi1v":"14.07873591","Chi2n":"9.841142875","Chi2v":"9.841142875","Chi3n":"6.176766432","Chi3v":"6.176766432","Chi4n":"3.681006896","Chi4v":"3.681006896","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"306.4559926","EState_VSA10":"22.01430394","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"76.80356267","ExactMolWt":"816.5473113","FpDensityMorgan1":"0.672413793","FpDensityMorgan2":"1.224137931","FpDensityMorgan3":"1.689655172","FractionCSP3":"0.80952381","H2O_3DPSA":"125.0","HELM":"PEPTIDE7248{[dI].[dA].[meA].[Me_dL].P.[dV].[Me_dL].P}$PEPTIDE7248,PEPTIDE7248,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7248{[dI].[dA].[meA].[Me_dL].P.[dV].[Me_dL].P}$PEPTIDE7248,PEPTIDE7248,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"58","HeavyAtomMolWt":"744.51","ID":"7248","Ipc":"1.49e+44","Kappa1":"9.168093369","Kappa2":"20.63727533","Kappa3":"11.07004274","LabuteASA":"446.7573619","MDCK":"","MaxAbsEStateIndex":"16.83772337","MaxAbsPartialCharge":"0.342789307","MaxEStateIndex":"16.83772337","MaxPartialCharge":"0.245555444","MinAbsEStateIndex":"2.619777741","MinAbsPartialCharge":"0.245555444","MinEStateIndex":"-7.393896429","MinPartialCharge":"-0.342789307","MolLogP":"1.7515","MolMR":"219.4871","MolWt":"817.086","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"3","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"328","Original_Name_in_Source_Literature":"D8.18","PAMPA":"-5.98","PC1":"1.513010704","PC2":"-2.005907152","PEOE_VSA1":"40.42898871","PEOE_VSA10":"48.14313975","PEOE_VSA11":"4.235526235","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"61.18806184","PEOE_VSA7":"75.51716438","PEOE_VSA8":"117.537472","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-5.98","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O","SMR_VSA1":"137.1741641","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.42898871","SMR_VSA4":"23.57583074","SMR_VSA5":"161.2725352","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dI', 'dA', 'meA', 'Me_dL', 'P', 'dV', 'Me_dL', 'P']","Sequence_LogP":"[0.8193999999999999, -0.2068000000000003, 0.1353999999999999, 1.1616, 0.2794999999999998, 0.4292999999999995, 1.1616, 0.2794999999999998]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 20.31, 29.1, 20.31, 20.31]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"153.8213263","SlogP_VSA3":"38.35629747","SlogP_VSA4":"23.57583074","SlogP_VSA5":"207.7117359","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7248","TPSA":"188.85","T_PAMPA":"","VSA_EState1":"631.8300792","VSA_EState10":"0.0","VSA_EState2":"117.7580368","VSA_EState3":"-8.464689759","VSA_EState4":"0.0","VSA_EState5":"-63.61174953","VSA_EState6":"-56.10872096","VSA_EState7":"-43.91768543","VSA_EState8":"-89.65193701","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","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":"8","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.346776758"},"row_index":96,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.56e-16","BCUT2D_CHGLO":"-2.710608143","BCUT2D_LOGPHI":"-2.61e-16","BCUT2D_LOGPLOW":"-2.878613269","BCUT2D_MRHI":"-1.38e-16","BCUT2D_MRLOW":"-1.135350767","BCUT2D_MWHI":"8.75e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.148047258","BertzCT":"4920.763081","CHCl3_3DPSA":"129.0","Caco2":"","Chi0":"111.2017059","Chi0n":"104.3436951","Chi0v":"30.34369509","Chi1":"58.79379907","Chi1n":"52.3939835","Chi1v":"15.60512912","Chi2n":"10.74253608","Chi2v":"10.74253608","Chi3n":"6.588417787","Chi3v":"6.588417787","Chi4n":"4.042385973","Chi4v":"4.042385973","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"335.1866471","EState_VSA10":"28.95026377","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"72.65020348","ExactMolWt":"878.5629613","FpDensityMorgan1":"0.666666667","FpDensityMorgan2":"1.222222222","FpDensityMorgan3":"1.80952381","FractionCSP3":"0.70212766","H2O_3DPSA":"129.0","HELM":"PEPTIDE7249{[dF].[Me_dA].[meL].[dP].[dL].[dL].[dP].[dV]}$PEPTIDE7249,PEPTIDE7249,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7249{[dF].[Me_dA].[meL].[dP].[dL].[dL].[dP].[dV]}$PEPTIDE7249,PEPTIDE7249,1:R1-8:R2$$$","HallKierAlpha":"-5.02","HeavyAtomCount":"63","HeavyAtomMolWt":"804.565","ID":"7249","Ipc":"4.3400000000000005e+46","Kappa1":"10.33199657","Kappa2":"22.5529538","Kappa3":"13.02828671","LabuteASA":"478.1075401","MDCK":"","MaxAbsEStateIndex":"16.92818326","MaxAbsPartialCharge":"0.342504272","MaxEStateIndex":"16.92818326","MaxPartialCharge":"0.245555442","MinAbsEStateIndex":"1.913031657","MinAbsPartialCharge":"0.245555442","MinEStateIndex":"-7.351613543","MinPartialCharge":"-0.342504272","MolLogP":"2.6321","MolMR":"239.3318","MolWt":"879.157","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"350","Original_Name_in_Source_Literature":"D8.19","PAMPA":"-5.54","PC1":"1.422136409","PC2":"-0.458861197","PEOE_VSA1":"40.83889234","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"85.02723048","PEOE_VSA7":"80.60164866","PEOE_VSA8":"111.4515358","PEOE_VSA9":"17.81986123","PSA":"","Permeability":"-5.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC(C)C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](C)C(=O)N1C","SMR_VSA1":"139.9567647","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.83889234","SMR_VSA4":"23.57583074","SMR_VSA5":"160.793568","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":"['dF', 'Me_dA', 'meL', 'dP', 'dL', 'dL', 'dP', 'dV']","Sequence_LogP":"[1.0159999999999998, 0.1353999999999999, 1.1616, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.4292999999999995]","Sequence_TPSA":"[29.1, 20.31, 20.31, 20.31, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"141.9455897","SlogP_VSA3":"44.72922237","SlogP_VSA4":"23.57583074","SlogP_VSA5":"207.7940538","SlogP_VSA6":"30.21209354","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7249","TPSA":"197.64","T_PAMPA":"","VSA_EState1":"656.6544198","VSA_EState10":"0.0","VSA_EState2":"122.2073532","VSA_EState3":"-11.29664355","VSA_EState4":"-2.886498032","VSA_EState5":"-62.90095799","VSA_EState6":"-67.50202351","VSA_EState7":"-50.65116686","VSA_EState8":"-77.04114968","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","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":"8","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":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.290578523"},"row_index":97,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.74e-16","BCUT2D_CHGLO":"-2.721629024","BCUT2D_LOGPHI":"-2.29e-16","BCUT2D_LOGPLOW":"-2.877820377","BCUT2D_MRHI":"-1.46e-16","BCUT2D_MRLOW":"-1.135183158","BCUT2D_MWHI":"8.18e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.134277971","BertzCT":"4702.239801","CHCl3_3DPSA":"124.0","Caco2":"","Chi0":"106.2017059","Chi0n":"99.34369509","Chi0v":"29.34369509","Chi1":"56.25512393","Chi1n":"49.9203767","Chi1v":"15.07873591","Chi2n":"10.46614287","Chi2v":"10.46614287","Chi3n":"6.558364732","Chi3v":"6.558364732","Chi4n":"3.999241378","Chi4v":"3.999241378","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"322.6337957","EState_VSA10":"21.97322042","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"74.10312908","ExactMolWt":"850.5316612","FpDensityMorgan1":"0.672131148","FpDensityMorgan2":"1.213114754","FpDensityMorgan3":"1.819672131","FractionCSP3":"0.688888889","H2O_3DPSA":"122.0","HELM":"PEPTIDE7250{P.[dA].[Me_dL].[Me_dF].[meL].[dV].[dA].[dP]}$PEPTIDE7250,PEPTIDE7250,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7250{P.[dA].[Me_dL].[Me_dF].[meL].[dV].[dA].[dP]}$PEPTIDE7250,PEPTIDE7250,1:R1-8:R2$$$","HallKierAlpha":"-5.02","HeavyAtomCount":"61","HeavyAtomMolWt":"780.543","ID":"7250","Ipc":"4.02e+44","Kappa1":"10.17179549","Kappa2":"21.17540324","Kappa3":"11.67304164","LabuteASA":"459.9096887","MDCK":"","MaxAbsEStateIndex":"17.266923","MaxAbsPartialCharge":"0.342792017","MaxEStateIndex":"17.266923","MaxPartialCharge":"0.245632016","MinAbsEStateIndex":"1.997496753","MinAbsPartialCharge":"0.245632016","MinEStateIndex":"-7.43404607","MinPartialCharge":"-0.342792017","MolLogP":"1.9481","MolMR":"230.1781","MolWt":"851.103","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"3","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"338","Original_Name_in_Source_Literature":"D8.20","PAMPA":"-5.97","PC1":"2.007665267","PC2":"-0.46564359","PEOE_VSA1":"40.42898871","PEOE_VSA10":"48.14313975","PEOE_VSA11":"4.235526235","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"71.32344624","PEOE_VSA7":"75.18665819","PEOE_VSA8":"114.315087","PEOE_VSA9":"17.81986123","PSA":"","Permeability":"-5.97","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C","SMR_VSA1":"134.432647","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.42898871","SMR_VSA4":"17.68187306","SMR_VSA5":"147.568751","SMR_VSA6":"33.92120007","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'dA', 'Me_dL', 'Me_dF', 'meL', 'dV', 'dA', 'dP']","Sequence_LogP":"[0.2794999999999998, -0.2068000000000003, 1.1616, 1.3581999999999996, 1.1616, 0.4292999999999995, -0.2068000000000003, 0.2794999999999998]","Sequence_TPSA":"[20.31, 29.1, 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":"153.8213263","SlogP_VSA3":"44.72922237","SlogP_VSA4":"17.68187306","SlogP_VSA5":"190.4569611","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7250","TPSA":"188.85","T_PAMPA":"","VSA_EState1":"620.2633474","VSA_EState10":"0.0","VSA_EState2":"118.5940267","VSA_EState3":"-8.14219805","VSA_EState4":"-3.073916285","VSA_EState5":"-56.03150165","VSA_EState6":"-66.99329833","VSA_EState7":"-43.0915636","VSA_EState8":"-77.4415629","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","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":"8","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":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.371476786"},"row_index":98,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.96e-16","BCUT2D_CHGLO":"-2.723259065","BCUT2D_LOGPHI":"-4.44e-16","BCUT2D_LOGPLOW":"-2.884080314","BCUT2D_MRHI":"-2.85e-16","BCUT2D_MRLOW":"-1.135229639","BCUT2D_MWHI":"1.28e-16","BCUT2D_MWLOW":"-0.249287762","BalabanJ":"3.987434267","BertzCT":"4543.580358","CHCl3_3DPSA":"135.0","Caco2":"-4.95","Chi0":"116.2376043","Chi0n":"109.8436951","Chi0v":"29.84369509","Chi1":"60.36837259","Chi1n":"54.8939835","Chi1v":"15.10512912","Chi2n":"10.49253608","Chi2v":"10.49253608","Chi3n":"6.325221186","Chi3v":"6.325221186","Chi4n":"3.920671258","Chi4v":"3.920671258","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"331.7546938","EState_VSA10":"30.32102232","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"79.50399626","ExactMolWt":"872.6099115","FpDensityMorgan1":"0.548387097","FpDensityMorgan2":"0.903225806","FpDensityMorgan3":"1.225806452","FractionCSP3":"0.826086957","H2O_3DPSA":"134.0","HELM":"PEPTIDE7251{[dV].[meL].[dP].L.[dV].[meL].[dP].L}$PEPTIDE7251,PEPTIDE7251,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7251{[dV].[meL].[dP].L.[dV].[meL].[dP].L}$PEPTIDE7251,PEPTIDE7251,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"62","HeavyAtomMolWt":"792.554","ID":"7251","Ipc":"1.8e+49","Kappa1":"9.526780832","Kappa2":"22.91367178","Kappa3":"13.38680255","LabuteASA":"483.3049795","MDCK":"","MaxAbsEStateIndex":"17.03274915","MaxAbsPartialCharge":"0.342504271","MaxEStateIndex":"17.03274915","MaxPartialCharge":"0.245555444","MinAbsEStateIndex":"2.749113168","MinAbsPartialCharge":"0.245555444","MinEStateIndex":"-7.545007926","MinPartialCharge":"-0.342504271","MolLogP":"3.0716","MolMR":"237.8048","MolWt":"873.194","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"352","Original_Name_in_Source_Literature":"D8.21","PAMPA":"-5.69","PC1":"-0.392283527","PC2":"-1.95629357","PEOE_VSA1":"40.83889234","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"82.22270541","PEOE_VSA7":"86.34714532","PEOE_VSA8":"120.156955","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-5.69","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC1=O","SMR_VSA1":"148.1813161","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.83889234","SMR_VSA4":"35.36374611","SMR_VSA5":"181.3492444","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dV', 'meL', 'dP', 'L', 'dV', 'meL', 'dP', 'L']","Sequence_LogP":"[0.4292999999999995, 1.1616, 0.2794999999999998, 0.8193999999999995, 0.4292999999999995, 1.1616, 0.2794999999999998, 0.8193999999999995]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"141.9455897","SlogP_VSA3":"38.35629747","SlogP_VSA4":"35.36374611","SlogP_VSA5":"237.3837549","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7251","TPSA":"197.64","T_PAMPA":"","VSA_EState1":"708.8176798","VSA_EState10":"0.0","VSA_EState2":"122.8437646","VSA_EState3":"-12.13807166","VSA_EState4":"0.0","VSA_EState5":"-78.75195795","VSA_EState6":"-58.59996131","VSA_EState7":"-52.60827917","VSA_EState8":"-96.72984101","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","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":"8","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.257051341"},"row_index":99,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.12e-16","BCUT2D_CHGLO":"-2.729319048","BCUT2D_LOGPHI":"-2.84e-16","BCUT2D_LOGPLOW":"-2.881626697","BCUT2D_MRHI":"-7.55e-17","BCUT2D_MRLOW":"-1.136027153","BCUT2D_MWHI":"1.41e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.703488266","BertzCT":"4192.81854","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"101.2376043","Chi0n":"94.84369509","Chi0v":"26.84369509","Chi1":"52.86837259","Chi1n":"47.3939835","Chi1v":"13.60512912","Chi2n":"9.492536077","Chi2v":"9.492536077","Chi3n":"5.838417787","Chi3v":"5.838417787","Chi4n":"3.521033424","Chi4v":"3.521033424","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"293.5171444","EState_VSA10":"17.86094475","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"75.51497116","ExactMolWt":"788.5160111","FpDensityMorgan1":"0.625","FpDensityMorgan2":"1.107142857","FpDensityMorgan3":"1.625","FractionCSP3":"0.8","H2O_3DPSA":"158.0","HELM":"PEPTIDE7252{A.P.[dP].V.A.[meL].[Me_dL].V}$PEPTIDE7252,PEPTIDE7252,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7252{A.P.[dP].V.A.[meL].[Me_dL].V}$PEPTIDE7252,PEPTIDE7252,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"56","HeavyAtomMolWt":"720.488","ID":"7252","Ipc":"6.6e+40","Kappa1":"8.995560228","Kappa2":"19.75659359","Kappa3":"10.98873852","LabuteASA":"428.2556808","MDCK":"","MaxAbsEStateIndex":"16.80473547","MaxAbsPartialCharge":"0.342789466","MaxEStateIndex":"16.80473547","MaxPartialCharge":"0.245559484","MinAbsEStateIndex":"2.244426064","MinAbsPartialCharge":"0.245559484","MinEStateIndex":"-7.415068756","MinPartialCharge":"-0.342789466","MolLogP":"1.0192","MolMR":"210.2428","MolWt":"789.032","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"316","Original_Name_in_Source_Literature":"D8.22","PAMPA":"-6.67","PC1":"1.669882988","PC2":"-2.097859244","PEOE_VSA1":"40.83889234","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"75.51716438","PEOE_VSA8":"103.7078523","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-6.67","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C","SMR_VSA1":"131.7322134","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.83889234","SMR_VSA4":"23.57583074","SMR_VSA5":"154.8996103","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['A', 'P', 'dP', 'V', 'A', 'meL', 'Me_dL', 'V']","Sequence_LogP":"[-0.2068000000000003, 0.2794999999999998, 0.2794999999999998, 0.4292999999999995, -0.2068000000000003, 1.1616, 1.1616, 0.4292999999999995]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"141.9455897","SlogP_VSA3":"38.35629747","SlogP_VSA4":"23.57583074","SlogP_VSA5":"194.4850182","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7252","TPSA":"197.64","T_PAMPA":"","VSA_EState1":"592.7436181","VSA_EState10":"0.0","VSA_EState2":"118.912046","VSA_EState3":"-10.92595014","VSA_EState4":"0.0","VSA_EState5":"-61.94672587","VSA_EState6":"-54.56477511","VSA_EState7":"-36.55787749","VSA_EState8":"-82.3270022","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","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":"8","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.306136573"},"row_index":100,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.91e-16","BCUT2D_CHGLO":"-2.735910292","BCUT2D_LOGPHI":"-3.38e-16","BCUT2D_LOGPLOW":"-2.887031793","BCUT2D_MRHI":"-2.69e-16","BCUT2D_MRLOW":"-1.13617345","BCUT2D_MWHI":"2.2e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"4.009634606","BertzCT":"4843.580358","CHCl3_3DPSA":"129.0","Caco2":"","Chi0":"116.2376043","Chi0n":"109.8436951","Chi0v":"29.84369509","Chi1":"60.36837259","Chi1n":"54.8939835","Chi1v":"15.10512912","Chi2n":"10.49253608","Chi2v":"10.49253608","Chi3n":"6.325221186","Chi3v":"6.325221186","Chi4n":"3.920671258","Chi4v":"3.920671258","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"331.7546938","EState_VSA10":"30.32102232","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"79.50399626","ExactMolWt":"872.6099115","FpDensityMorgan1":"0.548387097","FpDensityMorgan2":"0.983870968","FpDensityMorgan3":"1.483870968","FractionCSP3":"0.826086957","H2O_3DPSA":"127.0","HELM":"PEPTIDE7253{[dL].V.[Me_dL].[Me_dL].[dL].V.[dP].P}$PEPTIDE7253,PEPTIDE7253,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7253{[dL].V.[Me_dL].[Me_dL].[dL].V.[dP].P}$PEPTIDE7253,PEPTIDE7253,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"62","HeavyAtomMolWt":"792.554","ID":"7253","Ipc":"1.98e+49","Kappa1":"9.526780832","Kappa2":"22.91367178","Kappa3":"13.38680255","LabuteASA":"483.3049795","MDCK":"","MaxAbsEStateIndex":"17.31146848","MaxAbsPartialCharge":"0.342504317","MaxEStateIndex":"17.31146848","MaxPartialCharge":"0.245596163","MinAbsEStateIndex":"2.487078729","MinAbsPartialCharge":"0.245596163","MinEStateIndex":"-7.836465277","MinPartialCharge":"-0.342504317","MolLogP":"3.0716","MolMR":"237.8048","MolWt":"873.194","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"24","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"352","Original_Name_in_Source_Literature":"D8.23","PAMPA":"-5.89","PC1":"-0.435309153","PC2":"-1.930212711","PEOE_VSA1":"40.83889234","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"82.22270541","PEOE_VSA7":"86.34714532","PEOE_VSA8":"120.156955","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-5.89","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O","SMR_VSA1":"148.1813161","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.83889234","SMR_VSA4":"35.36374611","SMR_VSA5":"181.3492444","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dL', 'V', 'Me_dL', 'Me_dL', 'dL', 'V', 'dP', 'P']","Sequence_LogP":"[0.8193999999999995, 0.4292999999999995, 1.1616, 1.1616, 0.8193999999999995, 0.4292999999999995, 0.2794999999999998, 0.2794999999999998]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"141.9455897","SlogP_VSA3":"38.35629747","SlogP_VSA4":"35.36374611","SlogP_VSA5":"237.3837549","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7253","TPSA":"197.64","T_PAMPA":"","VSA_EState1":"709.1780926","VSA_EState10":"0.0","VSA_EState2":"122.9350353","VSA_EState3":"-12.22934234","VSA_EState4":"0.0","VSA_EState5":"-79.03290464","VSA_EState6":"-58.59996131","VSA_EState7":"-52.32332313","VSA_EState8":"-97.09426313","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","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":"8","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.257051341"},"row_index":101,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.09e-16","BCUT2D_CHGLO":"-2.712332048","BCUT2D_LOGPHI":"-2.31e-16","BCUT2D_LOGPLOW":"-2.871757003","BCUT2D_MRHI":"-8.89e-17","BCUT2D_MRLOW":"-1.135155976","BCUT2D_MWHI":"3.11e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.74117695","BertzCT":"4413.984084","CHCl3_3DPSA":"150.0","Caco2":"","Chi0":"106.2376043","Chi0n":"99.84369509","Chi0v":"27.84369509","Chi1":"55.36837259","Chi1n":"49.8939835","Chi1v":"14.10512912","Chi2n":"9.742536077","Chi2v":"9.742536077","Chi3n":"5.851614388","Chi3v":"5.851614388","Chi4n":"3.595002387","Chi4v":"3.595002387","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"306.2629942","EState_VSA10":"22.01430394","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"76.84464619","ExactMolWt":"816.5473113","FpDensityMorgan1":"0.586206897","FpDensityMorgan2":"1.086206897","FpDensityMorgan3":"1.672413793","FractionCSP3":"0.80952381","H2O_3DPSA":"160.0","HELM":"PEPTIDE7254{[dL].[dP].[Me_dL].[dA].[Me_dL].[dP].[dL].A}$PEPTIDE7254,PEPTIDE7254,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7254{[dL].[dP].[Me_dL].[dA].[Me_dL].[dP].[dL].A}$PEPTIDE7254,PEPTIDE7254,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"58","HeavyAtomMolWt":"744.51","ID":"7254","Ipc":"8.17e+43","Kappa1":"9.168093369","Kappa2":"21.14518828","Kappa3":"12.38732603","LabuteASA":"446.605447","MDCK":"","MaxAbsEStateIndex":"16.66418106","MaxAbsPartialCharge":"0.342806523","MaxEStateIndex":"16.66418106","MaxPartialCharge":"0.245555441","MinAbsEStateIndex":"2.570318115","MinAbsPartialCharge":"0.245555441","MinEStateIndex":"-7.244099918","MinPartialCharge":"-0.342806523","MolLogP":"1.7994","MolMR":"219.4768","MolWt":"817.086","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"328","Original_Name_in_Source_Literature":"D8.25","PAMPA":"-6.08","PC1":"1.282373592","PC2":"-2.058157074","PEOE_VSA1":"40.83889234","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"88.26301419","PEOE_VSA8":"109.1908865","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-6.08","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC1=O","SMR_VSA1":"137.2152476","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.83889234","SMR_VSA4":"23.57583074","SMR_VSA5":"167.6454601","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dL', 'dP', 'Me_dL', 'dA', 'Me_dL', 'dP', 'dL', 'A']","Sequence_LogP":"[0.8193999999999995, 0.2794999999999998, 1.1616, -0.2068000000000003, 1.1616, 0.2794999999999998, 0.8193999999999995, -0.2068000000000003]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 20.31, 20.31, 29.1, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"141.9455897","SlogP_VSA3":"38.35629747","SlogP_VSA4":"23.57583074","SlogP_VSA5":"212.7139022","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7254","TPSA":"197.64","T_PAMPA":"","VSA_EState1":"629.4064268","VSA_EState10":"0.0","VSA_EState2":"119.6454152","VSA_EState3":"-11.12824791","VSA_EState4":"0.0","VSA_EState5":"-61.94074339","VSA_EState6":"-55.48777136","VSA_EState7":"-50.75055112","VSA_EState8":"-81.91119494","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","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":"8","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.284608177"},"row_index":102,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.62e-16","BCUT2D_CHGLO":"-2.724618468","BCUT2D_LOGPHI":"-2.38e-16","BCUT2D_LOGPLOW":"-2.884805946","BCUT2D_MRHI":"-1.61e-16","BCUT2D_MRLOW":"-1.134060487","BCUT2D_MWHI":"3.71e-16","BCUT2D_MWLOW":"-0.249284455","BalabanJ":"3.784553225","BertzCT":"4316.706859","CHCl3_3DPSA":"153.0","Caco2":"-6.19","Chi0":"103.7376043","Chi0n":"97.34369509","Chi0v":"27.34369509","Chi1":"54.07969745","Chi1n":"48.6703767","Chi1v":"13.82873591","Chi2n":"9.716142875","Chi2v":"9.716142875","Chi3n":"6.170168131","Chi3v":"6.170168131","Chi4n":"3.616071565","Chi4v":"3.616071565","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"300.0830677","EState_VSA10":"20.64354539","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"75.43280411","ExactMolWt":"802.5316612","FpDensityMorgan1":"0.666666667","FpDensityMorgan2":"1.245614035","FpDensityMorgan3":"1.824561404","FractionCSP3":"0.804878049","H2O_3DPSA":"153.0","HELM":"PEPTIDE7255{[dV].[Me_dL].[meA].[Me_dA].[dV].P.[dP].I}$PEPTIDE7255,PEPTIDE7255,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7255{[dV].[Me_dL].[meA].[Me_dA].[dV].P.[dP].I}$PEPTIDE7255,PEPTIDE7255,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"57","HeavyAtomMolWt":"732.499","ID":"7255","Ipc":"1.54e+43","Kappa1":"9.081186399","Kappa2":"19.95058932","Kappa3":"10.63816726","LabuteASA":"437.5824788","MDCK":"","MaxAbsEStateIndex":"16.73951834","MaxAbsPartialCharge":"0.342267545","MaxEStateIndex":"16.73951834","MaxPartialCharge":"0.245596163","MinAbsEStateIndex":"2.3863837","MinAbsPartialCharge":"0.245596163","MinEStateIndex":"-7.445363849","MinPartialCharge":"-0.342267545","MolLogP":"1.3614","MolMR":"214.8701","MolWt":"803.059","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"3","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"D8.26","PAMPA":"-6.59","PC1":"1.796595355","PC2":"-2.023742723","PEOE_VSA1":"40.42898871","PEOE_VSA10":"48.14313975","PEOE_VSA11":"4.235526235","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"61.18806184","PEOE_VSA7":"69.14423948","PEOE_VSA8":"114.7959549","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-6.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC1=O","SMR_VSA1":"134.432647","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.42898871","SMR_VSA4":"23.57583074","SMR_VSA5":"154.8996103","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dV', 'Me_dL', 'meA', 'Me_dA', 'dV', 'P', 'dP', 'I']","Sequence_LogP":"[0.4292999999999995, 1.1616, 0.1353999999999999, 0.1353999999999999, 0.4292999999999995, 0.2794999999999998, 0.2794999999999998, 0.8193999999999999]","Sequence_TPSA":"[29.1, 20.31, 20.31, 20.31, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"153.8213263","SlogP_VSA3":"38.35629747","SlogP_VSA4":"23.57583074","SlogP_VSA5":"198.5972938","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7255","TPSA":"188.85","T_PAMPA":"","VSA_EState1":"612.8777822","VSA_EState10":"0.0","VSA_EState2":"117.5744602","VSA_EState3":"-8.546648861","VSA_EState4":"0.0","VSA_EState5":"-63.52201365","VSA_EState6":"-55.64722283","VSA_EState7":"-36.50044294","VSA_EState8":"-89.6525807","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","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":"8","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.359209425"},"row_index":103,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.21e-16","BCUT2D_CHGLO":"-2.7175402","BCUT2D_LOGPHI":"-1.63e-16","BCUT2D_LOGPLOW":"-2.865757656","BCUT2D_MRHI":"-7.39e-17","BCUT2D_MRLOW":"-1.135022284","BCUT2D_MWHI":"1.13e-15","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"2.321239422","BertzCT":"5082.962256","CHCl3_3DPSA":"118.0","Caco2":"","Chi0":"109.7017059","Chi0n":"102.8436951","Chi0v":"30.84369509","Chi1":"58.50512393","Chi1n":"52.1703767","Chi1v":"16.32873591","Chi2n":"11.31474967","Chi2v":"11.31474967","Chi3n":"7.380578328","Chi3v":"7.380578328","Chi4n":"4.720732105","Chi4v":"4.720732105","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"339.8367015","EState_VSA10":"38.50449014","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"60.31337647","ExactMolWt":"888.5473113","FpDensityMorgan1":"0.65625","FpDensityMorgan2":"1.1875","FpDensityMorgan3":"1.765625","FractionCSP3":"0.708333333","H2O_3DPSA":"119.0","HELM":"PEPTIDE7256{F.[dP].[dP].[meL].I.P.[dP].[dL]}$PEPTIDE7256,PEPTIDE7256,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7256{F.[dP].[dP].[meL].I.P.[dP].[dL]}$PEPTIDE7256,PEPTIDE7256,1:R1-8:R2$$$","HallKierAlpha":"-5.02","HeavyAtomCount":"64","HeavyAtomMolWt":"816.576","ID":"7256","Ipc":"3.82e+46","Kappa1":"10.72287187","Kappa2":"21.31337467","Kappa3":"10.73355258","LabuteASA":"479.8027938","MDCK":"","MaxAbsEStateIndex":"16.93552472","MaxAbsPartialCharge":"0.342504271","MaxEStateIndex":"16.93552472","MaxPartialCharge":"0.245675665","MinAbsEStateIndex":"1.875059114","MinAbsPartialCharge":"0.245675665","MinEStateIndex":"-7.334031522","MinPartialCharge":"-0.342504271","MolLogP":"2.6264","MolMR":"239.8011","MolWt":"889.152","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"5","NumAliphaticRings":"5","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"0","NumAromaticRings":"1","NumHAcceptors":"8","NumHDonors":"3","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"15","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"5","NumSaturatedRings":"5","NumValenceElectrons":"352","Original_Name_in_Source_Literature":"D8.27","PAMPA":"-6.55","PC1":"2.14241573","PC2":"-0.927975813","PEOE_VSA1":"40.42898871","PEOE_VSA10":"48.14313975","PEOE_VSA11":"4.235526235","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"77.69637114","PEOE_VSA7":"86.97457356","PEOE_VSA8":"116.0986697","PEOE_VSA9":"17.81986123","PSA":"","Permeability":"-6.55","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O","SMR_VSA1":"137.1741641","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.42898871","SMR_VSA4":"17.68187306","SMR_VSA5":"165.7295913","SMR_VSA6":"32.96326564","SMR_VSA7":"35.77554503","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['F', 'dP', 'dP', 'meL', 'I', 'P', 'dP', 'dL']","Sequence_LogP":"[1.0159999999999998, 0.2794999999999998, 0.2794999999999998, 1.1616, 0.8193999999999999, 0.2794999999999998, 0.2794999999999998, 0.8193999999999995]","Sequence_TPSA":"[29.1, 20.31, 20.31, 20.31, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"152.8633919","SlogP_VSA3":"44.72922237","SlogP_VSA4":"17.68187306","SlogP_VSA5":"211.3593185","SlogP_VSA6":"30.21209354","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7256","TPSA":"188.85","T_PAMPA":"","VSA_EState1":"647.7724348","VSA_EState10":"0.0","VSA_EState2":"121.4151683","VSA_EState3":"-8.308281901","VSA_EState4":"-2.81786892","VSA_EState5":"-55.9634448","VSA_EState6":"-66.21398283","VSA_EState7":"-73.29318171","VSA_EState8":"-64.75750963","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","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":"8","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":"4","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.355500289"},"row_index":104,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.63e-16","BCUT2D_CHGLO":"-2.733296973","BCUT2D_LOGPHI":"-2.78e-16","BCUT2D_LOGPLOW":"-2.8868268","BCUT2D_MRHI":"-9.51e-17","BCUT2D_MRLOW":"-1.136045877","BCUT2D_MWHI":"4.65e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.13418309","BertzCT":"4553.913866","CHCl3_3DPSA":"137.0","Caco2":"","Chi0":"106.7376043","Chi0n":"100.3436951","Chi0v":"28.34369509","Chi1":"55.82969745","Chi1n":"50.4203767","Chi1v":"14.57873591","Chi2n":"10.20294627","Chi2v":"10.20294627","Chi3n":"6.52537323","Chi3v":"6.52537323","Chi4n":"4.040102685","Chi4v":"4.040102685","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.8709831","EState_VSA10":"22.01430394","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"76.80356267","ExactMolWt":"828.5473113","FpDensityMorgan1":"0.644067797","FpDensityMorgan2":"1.186440678","FpDensityMorgan3":"1.728813559","FractionCSP3":"0.813953488","H2O_3DPSA":"125.0","HELM":"PEPTIDE7257{P.[dP].A.[meL].[Me_dL].I.[dV].P}$PEPTIDE7257,PEPTIDE7257,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7257{P.[dP].A.[meL].[Me_dL].I.[dV].P}$PEPTIDE7257,PEPTIDE7257,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"59","HeavyAtomMolWt":"756.521","ID":"7257","Ipc":"1.4e+45","Kappa1":"9.399403334","Kappa2":"20.34694865","Kappa3":"10.74807675","LabuteASA":"452.1164728","MDCK":"","MaxAbsEStateIndex":"16.98713372","MaxAbsPartialCharge":"0.342792017","MaxEStateIndex":"16.98713372","MaxPartialCharge":"0.245596165","MinAbsEStateIndex":"2.281122409","MinAbsPartialCharge":"0.245596165","MinEStateIndex":"-7.593087634","MinPartialCharge":"-0.342792017","MolLogP":"1.8956","MolMR":"221.9901","MolWt":"829.097","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"4","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"3","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"4","NumSaturatedRings":"4","NumValenceElectrons":"332","Original_Name_in_Source_Literature":"D8.28","PAMPA":"-5.94","PC1":"1.419911296","PC2":"-2.27591497","PEOE_VSA1":"40.42898871","PEOE_VSA10":"48.14313975","PEOE_VSA11":"4.235526235","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"61.18806184","PEOE_VSA7":"81.41112207","PEOE_VSA8":"117.0585048","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-5.94","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC1=O","SMR_VSA1":"137.1741641","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.42898871","SMR_VSA4":"23.57583074","SMR_VSA5":"167.1664929","SMR_VSA6":"33.44223285","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'dP', 'A', 'meL', 'Me_dL', 'I', 'dV', 'P']","Sequence_LogP":"[0.2794999999999998, 0.2794999999999998, -0.2068000000000003, 1.1616, 1.1616, 0.8193999999999999, 0.4292999999999995, 0.2794999999999998]","Sequence_TPSA":"[20.31, 20.31, 29.1, 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":"153.3423591","SlogP_VSA3":"38.35629747","SlogP_VSA4":"23.57583074","SlogP_VSA5":"213.6056935","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7257","TPSA":"188.85","T_PAMPA":"","VSA_EState1":"637.138361","VSA_EState10":"0.0","VSA_EState2":"119.1301006","VSA_EState3":"-8.712391502","VSA_EState4":"0.0","VSA_EState5":"-63.80085368","VSA_EState6":"-55.82059778","VSA_EState7":"-55.13090102","VSA_EState8":"-83.72038427","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","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":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.347186421"},"row_index":105,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.31e-16","BCUT2D_CHGLO":"-2.70790612","BCUT2D_LOGPHI":"-2.23e-16","BCUT2D_LOGPLOW":"-2.874452259","BCUT2D_MRHI":"-1.41e-16","BCUT2D_MRLOW":"-1.135370539","BCUT2D_MWHI":"6.76e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.99647498","BertzCT":"4360.46697","CHCl3_3DPSA":"162.0","Caco2":"","Chi0":"102.4447111","Chi0n":"95.75194338","Chi0v":"28.56843996","Chi1":"53.82547937","Chi1n":"48.05223179","Chi1v":"15.07987399","Chi2n":"9.808463621","Chi2v":"10.21671191","Chi3n":"6.170684958","Chi3v":"6.374809103","Chi4n":"3.816663105","Chi4v":"3.964368724","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"309.3580838","EState_VSA10":"23.46722954","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"69.90868636","ExactMolWt":"832.4880821","FpDensityMorgan1":"0.689655172","FpDensityMorgan2":"1.24137931","FpDensityMorgan3":"1.810344828","FractionCSP3":"0.804878049","H2O_3DPSA":"159.0","HELM":"PEPTIDE7258{M.[dP].P.[dL].[dL].[Me_dA].[dV].P}$PEPTIDE7258,PEPTIDE7258,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7258{M.[dP].P.[dL].[dL].[Me_dA].[dV].P}$PEPTIDE7258,PEPTIDE7258,1:R1-8:R2$$$","HallKierAlpha":"-3.89","HeavyAtomCount":"58","HeavyAtomMolWt":"764.566","ID":"7258","Ipc":"1.0600000000000001e+42","Kappa1":"9.750931119","Kappa2":"20.87910523","Kappa3":"11.22740295","LabuteASA":"443.7379018","MDCK":"","MaxAbsEStateIndex":"16.39842883","MaxAbsPartialCharge":"0.342504272","MaxEStateIndex":"16.39842883","MaxPartialCharge":"0.245596041","MinAbsEStateIndex":"1.712001205","MinAbsPartialCharge":"0.245596041","MinEStateIndex":"-7.121024013","MinPartialCharge":"-0.342504272","MolLogP":"1.2604","MolMR":"220.9068","MolWt":"833.11","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"4","NumAliphaticRings":"4","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"9","NumHDonors":"4","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"17","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"4","NumSaturatedRings":"4","NumValenceElectrons":"326","Original_Name_in_Source_Literature":"D8.29","PAMPA":"-6.44","PC1":"1.776453385","PC2":"-2.003080653","PEOE_VSA1":"40.83889234","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"11.76188495","PEOE_VSA5":"0.0","PEOE_VSA6":"41.1113527","PEOE_VSA7":"93.77897027","PEOE_VSA8":"103.2288851","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-6.44","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O","SMR_VSA1":"131.7322134","SMR_VSA10":"59.01932278","SMR_VSA2":"0.0","SMR_VSA3":"40.83889234","SMR_VSA4":"17.68187306","SMR_VSA5":"153.4627087","SMR_VSA6":"38.35528694","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['M', 'dP', 'P', 'dL', 'dL', 'Me_dA', 'dV', 'P']","Sequence_LogP":"[0.5263999999999998, 0.2794999999999998, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.1353999999999999, 0.4292999999999995, 0.2794999999999998]","Sequence_TPSA":"[29.1, 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":"11.76188495","SlogP_VSA2":"153.3555034","SlogP_VSA3":"38.35629747","SlogP_VSA4":"17.68187306","SlogP_VSA5":"193.0481165","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7258","TPSA":"197.64","T_PAMPA":"","VSA_EState1":"597.0970497","VSA_EState10":"-1.712001205","VSA_EState2":"120.3406354","VSA_EState3":"-10.91696742","VSA_EState4":"-5.367229172","VSA_EState5":"-54.66439102","VSA_EState6":"-53.93950761","VSA_EState7":"-58.60547928","VSA_EState8":"-63.81544267","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","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":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"1","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.278484329"},"row_index":106,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.66e-16","BCUT2D_CHGLO":"-2.717806478","BCUT2D_LOGPHI":"-2.98e-16","BCUT2D_LOGPLOW":"-2.872302039","BCUT2D_MRHI":"-1.37e-16","BCUT2D_MRLOW":"-1.135668489","BCUT2D_MWHI":"2.57e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"3.813591178","BertzCT":"4414.474309","CHCl3_3DPSA":"121.0","Caco2":"-5.4","Chi0":"106.2376043","Chi0n":"99.84369509","Chi0v":"27.84369509","Chi1":"55.32969745","Chi1n":"49.9203767","Chi1v":"14.07873591","Chi2n":"9.841142875","Chi2v":"9.841142875","Chi3n":"6.058364732","Chi3v":"6.058364732","Chi4n":"3.658790528","Chi4v":"3.658790528","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"306.4559926","EState_VSA10":"23.3850625","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"75.43280411","ExactMolWt":"816.5473113","FpDensityMorgan1":"0.637931034","FpDensityMorgan2":"1.155172414","FpDensityMorgan3":"1.637931034","FractionCSP3":"0.80952381","H2O_3DPSA":"122.0","HELM":"PEPTIDE7259{[dA].[dP].[meL].L.P.[Me_dL].[dV].[Me_dA]}$PEPTIDE7259,PEPTIDE7259,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7259{[dA].[dP].[meL].L.P.[Me_dL].[dV].[Me_dA]}$PEPTIDE7259,PEPTIDE7259,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"58","HeavyAtomMolWt":"744.51","ID":"7259","Ipc":"5.29e+43","Kappa1":"9.168093369","Kappa2":"20.63727533","Kappa3":"11.48477071","LabuteASA":"446.7573619","MDCK":"","MaxAbsEStateIndex":"16.83600267","MaxAbsPartialCharge":"0.342801451","MaxEStateIndex":"16.83600267","MaxPartialCharge":"0.245339747","MinAbsEStateIndex":"2.430693221","MinAbsPartialCharge":"0.245339747","MinEStateIndex":"-7.350542625","MinPartialCharge":"-0.342801451","MolLogP":"1.7515","MolMR":"219.4871","MolWt":"817.086","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"3","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"3","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"328","Original_Name_in_Source_Literature":"D8.30","PAMPA":"-5.36","PC1":"1.517823305","PC2":"-1.976146782","PEOE_VSA1":"40.42898871","PEOE_VSA10":"48.14313975","PEOE_VSA11":"4.235526235","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"81.89008929","PEOE_VSA8":"117.537472","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-5.36","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O","SMR_VSA1":"137.1741641","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.42898871","SMR_VSA4":"23.57583074","SMR_VSA5":"161.2725352","SMR_VSA6":"33.92120007","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dA', 'dP', 'meL', 'L', 'P', 'Me_dL', 'dV', 'Me_dA']","Sequence_LogP":"[-0.2068000000000003, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.2794999999999998, 1.1616, 0.4292999999999995, 0.1353999999999999]","Sequence_TPSA":"[29.1, 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":"153.8213263","SlogP_VSA3":"38.35629747","SlogP_VSA4":"23.57583074","SlogP_VSA5":"207.7117359","SlogP_VSA6":"0.0","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7259","TPSA":"188.85","T_PAMPA":"","VSA_EState1":"631.3919129","VSA_EState10":"0.0","VSA_EState2":"117.7201209","VSA_EState3":"-8.567571693","VSA_EState4":"0.0","VSA_EState5":"-63.06281404","VSA_EState6":"-55.95044628","VSA_EState7":"-44.68636263","VSA_EState8":"-89.01150584","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"5","fr_NH1":"3","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":"8","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.346776758"},"row_index":107,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.71e-16","BCUT2D_CHGLO":"-2.711530635","BCUT2D_LOGPHI":"-2.36e-16","BCUT2D_LOGPLOW":"-2.879777561","BCUT2D_MRHI":"-1.29e-16","BCUT2D_MRLOW":"-1.13522099","BCUT2D_MWHI":"7.91e-16","BCUT2D_MWLOW":"-0.249287763","BalabanJ":"3.675046834","BertzCT":"3928.81854","CHCl3_3DPSA":"155.0","Caco2":"-6.03","Chi0":"101.2376043","Chi0n":"94.84369509","Chi0v":"26.84369509","Chi1":"52.86837259","Chi1n":"47.3939835","Chi1v":"13.60512912","Chi2n":"9.492536077","Chi2v":"9.492536077","Chi3n":"5.838417787","Chi3v":"5.838417787","Chi4n":"3.521033424","Chi4v":"3.521033424","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"293.5171444","EState_VSA10":"19.27278683","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"74.10312908","ExactMolWt":"788.5160111","FpDensityMorgan1":"0.625","FpDensityMorgan2":"1.017857143","FpDensityMorgan3":"1.339285714","FractionCSP3":"0.8","H2O_3DPSA":"156.0","HELM":"PEPTIDE7260{[dA].[dP].[Me_dL].[dV].[dA].[dP].[Me_dL].[dV]}$PEPTIDE7260,PEPTIDE7260,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7260{[dA].[dP].[Me_dL].[dV].[dA].[dP].[Me_dL].[dV]}$PEPTIDE7260,PEPTIDE7260,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"56","HeavyAtomMolWt":"720.488","ID":"7260","Ipc":"6.54e+40","Kappa1":"8.995560228","Kappa2":"19.75659359","Kappa3":"10.98873852","LabuteASA":"428.2556808","MDCK":"","MaxAbsEStateIndex":"16.33837918","MaxAbsPartialCharge":"0.342789268","MaxEStateIndex":"16.33837918","MaxPartialCharge":"0.245301089","MinAbsEStateIndex":"2.424635851","MinAbsPartialCharge":"0.245301089","MinEStateIndex":"-7.132548216","MinPartialCharge":"-0.342789268","MolLogP":"1.0192","MolMR":"210.2428","MolWt":"789.032","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"316","Original_Name_in_Source_Literature":"D8.31","PAMPA":"-5.61","PC1":"1.788812274","PC2":"-2.109383448","PEOE_VSA1":"40.83889234","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"75.51716438","PEOE_VSA8":"103.7078523","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-5.61","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N2CCC[C@@H]2C(=O)N1C","SMR_VSA1":"131.7322134","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.83889234","SMR_VSA4":"23.57583074","SMR_VSA5":"154.8996103","SMR_VSA6":"26.94537317","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dA', 'dP', 'Me_dL', 'dV', 'dA', 'dP', 'Me_dL', 'dV']","Sequence_LogP":"[-0.2068000000000003, 0.2794999999999998, 1.1616, 0.4292999999999995, -0.2068000000000003, 0.2794999999999998, 1.1616, 0.4292999999999995]","Sequence_TPSA":"[29.1, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31, 29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"141.9455897","SlogP_VSA3":"38.35629747","SlogP_VSA4":"23.57583074","SlogP_VSA5":"194.4850182","SlogP_VSA6":"0.0","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7260","TPSA":"197.64","T_PAMPA":"","VSA_EState1":"592.2195159","VSA_EState10":"0.0","VSA_EState2":"119.0033167","VSA_EState3":"-11.01722081","VSA_EState4":"0.0","VSA_EState5":"-61.68343709","VSA_EState6":"-54.56477511","VSA_EState7":"-36.89241054","VSA_EState8":"-81.73165566","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","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":"8","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.306136573"},"row_index":108,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.97e-16","BCUT2D_CHGLO":"-2.715847533","BCUT2D_LOGPHI":"-2.6e-16","BCUT2D_LOGPLOW":"-2.85707279","BCUT2D_MRHI":"-1.67e-16","BCUT2D_MRLOW":"-1.13567139","BCUT2D_MWHI":"6.53e-16","BCUT2D_MWLOW":"-0.249287767","BalabanJ":"2.704083441","BertzCT":"4586.243498","CHCl3_3DPSA":"120.0","Caco2":"-5.56","Chi0":"112.2376043","Chi0n":"105.8436951","Chi0v":"29.84369509","Chi1":"58.79102232","Chi1n":"53.4467699","Chi1v":"15.55234271","Chi2n":"10.91335647","Chi2v":"10.91335647","Chi3n":"6.975525273","Chi3v":"6.975525273","Chi4n":"4.51473921","Chi4v":"4.51473921","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"330.2248217","EState_VSA10":"35.7218895","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"68.53792781","ExactMolWt":"868.5786114","FpDensityMorgan1":"0.516129032","FpDensityMorgan2":"0.806451613","FpDensityMorgan3":"1.112903226","FractionCSP3":"0.826086957","H2O_3DPSA":"119.0","HELM":"PEPTIDE7261{[dP].[dP].[meL].[dL].[dP].P.[Me_dL].[dL]}$PEPTIDE7261,PEPTIDE7261,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7261{[dP].[dP].[meL].[dL].[dP].P.[Me_dL].[dL]}$PEPTIDE7261,PEPTIDE7261,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"62","HeavyAtomMolWt":"792.554","ID":"7261","Ipc":"1.87e+48","Kappa1":"9.805408467","Kappa2":"20.95950912","Kappa3":"10.91664135","LabuteASA":"475.9772649","MDCK":"","MaxAbsEStateIndex":"16.90190607","MaxAbsPartialCharge":"0.342496078","MaxEStateIndex":"16.90190607","MaxPartialCharge":"0.245559606","MinAbsEStateIndex":"2.542213671","MinAbsPartialCharge":"0.245559606","MinEStateIndex":"-7.379875752","MinPartialCharge":"-0.342496078","MolLogP":"2.772","MolMR":"233.7374","MolWt":"869.162","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"2","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"5","NumAliphaticRings":"5","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"2","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"18","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"5","NumSaturatedRings":"5","NumValenceElectrons":"348","Original_Name_in_Source_Literature":"D8.32","PAMPA":"-5.27","PC1":"1.109790302","PC2":"-2.279179207","PEOE_VSA1":"40.01908509","PEOE_VSA10":"48.14313975","PEOE_VSA11":"2.823684157","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"54.81513694","PEOE_VSA7":"100.0509296","PEOE_VSA8":"130.4091572","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-5.27","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC(C)C[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N1C","SMR_VSA1":"142.6161148","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.01908509","SMR_VSA4":"23.57583074","SMR_VSA5":"179.4333755","SMR_VSA6":"39.93909254","SMR_VSA7":"0.0","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dP', 'dP', 'meL', 'dL', 'dP', 'P', 'Me_dL', 'dL']","Sequence_LogP":"[0.2794999999999998, 0.2794999999999998, 1.1616, 0.8193999999999995, 0.2794999999999998, 0.2794999999999998, 1.1616, 0.8193999999999995]","Sequence_TPSA":"[20.31, 20.31, 20.31, 29.1, 20.31, 20.31, 20.31, 29.1]","SlogP_VSA1":"10.61962671","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"164.7391285","SlogP_VSA3":"38.35629747","SlogP_VSA4":"23.57583074","SlogP_VSA5":"232.7263689","SlogP_VSA6":"0.0","SlogP_VSA7":"2.823684157","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7261","TPSA":"180.06","T_PAMPA":"","VSA_EState1":"679.8156589","VSA_EState10":"0.0","VSA_EState2":"118.5595562","VSA_EState3":"-5.9918295","VSA_EState4":"0.0","VSA_EState5":"-63.39655846","VSA_EState6":"-56.75987109","VSA_EState7":"-76.07346802","VSA_EState8":"-83.32015466","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"6","fr_NH1":"2","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":"8","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"0","fr_benzodiazepine":"0","fr_bicyclic":"4","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.374095207"},"row_index":109,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.02e-16","BCUT2D_CHGLO":"-2.703297007","BCUT2D_LOGPHI":"-1.36e-16","BCUT2D_LOGPLOW":"-2.882724273","BCUT2D_MRHI":"1.42e-17","BCUT2D_MRLOW":"-1.125799556","BCUT2D_MWHI":"1.83e-15","BCUT2D_MWLOW":"-0.249283799","BalabanJ":"2.355011906","BertzCT":"5370.237576","CHCl3_3DPSA":"142.0","Caco2":"-4.72","Chi0":"111.6658075","Chi0n":"104.3436951","Chi0v":"32.34369509","Chi1":"60.21922555","Chi1n":"52.8939835","Chi1v":"17.10512912","Chi2n":"11.72933948","Chi2v":"11.72933948","Chi3n":"7.673827984","Chi3v":"7.673827984","Chi4n":"4.758414497","Chi4v":"4.758414497","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"356.7794407","EState_VSA10":"37.17481511","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"61.68413503","ExactMolWt":"924.5473113","FpDensityMorgan1":"0.611940299","FpDensityMorgan2":"1.119402985","FpDensityMorgan3":"1.686567164","FractionCSP3":"0.607843137","H2O_3DPSA":"143.0","HELM":"PEPTIDE7262{[dF].[dI].P.[dP].[dI].[dV].P.[Me_dF]}$PEPTIDE7262,PEPTIDE7262,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7262{[dF].[dI].P.[dP].[dI].[dV].P.[Me_dF]}$PEPTIDE7262,PEPTIDE7262,1:R1-8:R2$$$","HallKierAlpha":"-5.8","HeavyAtomCount":"67","HeavyAtomMolWt":"852.609","ID":"7262","Ipc":"6.33e+48","Kappa1":"11.6125693","Kappa2":"22.79763314","Kappa3":"11.66754676","LabuteASA":"496.6189779","MDCK":"","MaxAbsEStateIndex":"17.06032142","MaxAbsPartialCharge":"0.34225539","MaxEStateIndex":"17.06032142","MaxPartialCharge":"0.24560696","MinAbsEStateIndex":"1.903130417","MinAbsPartialCharge":"0.24560696","MinEStateIndex":"-7.159179053","MinPartialCharge":"-0.34225539","MolLogP":"2.9728","MolMR":"252.5258","MolWt":"925.185","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"4","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"4","NumAliphaticRings":"4","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"4","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"4","NumSaturatedRings":"4","NumValenceElectrons":"364","Original_Name_in_Source_Literature":"D8.33","PAMPA":"-5.17","PC1":"1.809438885","PC2":"0.795279796","PEOE_VSA1":"40.83889234","PEOE_VSA10":"48.14313975","PEOE_VSA11":"5.647368313","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"114.2813896","PEOE_VSA7":"67.04632545","PEOE_VSA8":"107.7501836","PEOE_VSA9":"24.67365401","PSA":"","Permeability":"-5.17","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC1=O","SMR_VSA1":"137.2152476","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"40.83889234","SMR_VSA4":"17.68187306","SMR_VSA5":"152.9837415","SMR_VSA6":"26.46640595","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dF', 'dI', 'P', 'dP', 'dI', 'dV', 'P', 'Me_dF']","Sequence_LogP":"[1.0159999999999998, 0.8193999999999999, 0.2794999999999998, 0.2794999999999998, 0.8193999999999999, 0.4292999999999995, 0.2794999999999998, 1.3581999999999996]","Sequence_TPSA":"[29.1, 29.1, 20.31, 20.31, 29.1, 29.1, 20.31, 20.31]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"141.4666225","SlogP_VSA3":"51.10214728","SlogP_VSA4":"17.68187306","SlogP_VSA5":"196.4332367","SlogP_VSA6":"60.42418708","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Bhardwaj","Structurally_Unique_ID":"7262","TPSA":"197.64","T_PAMPA":"","VSA_EState1":"650.6244627","VSA_EState10":"0.0","VSA_EState2":"124.6812264","VSA_EState3":"-11.06527959","VSA_EState4":"-5.760450169","VSA_EState5":"-56.76092362","VSA_EState6":"-77.94880526","VSA_EState7":"-60.33887103","VSA_EState8":"-59.34802609","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"4","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":"8","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":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.294650289"},"row_index":110,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.76e-16","BCUT2D_CHGLO":"-2.712552111","BCUT2D_LOGPHI":"-2.78e-16","BCUT2D_LOGPLOW":"-2.884140817","BCUT2D_MRHI":"-1.89e-16","BCUT2D_MRLOW":"-1.135613675","BCUT2D_MWHI":"2.95e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.750566787","BertzCT":"4477.623068","CHCl3_3DPSA":"","Caco2":"","Chi0":"108.7376043","Chi0n":"102.3436951","Chi0v":"28.34369509","Chi1":"56.69572286","Chi1n":"51.09119709","Chi1v":"14.40791552","Chi2n":"9.795322482","Chi2v":"9.795322482","Chi3n":"5.668318798","Chi3v":"5.668318798","Chi4n":"3.537374359","Chi4v":"3.537374359","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"312.2499224","EState_VSA10":"28.99134729","EState_VSA11":"38.35629747","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"72.691287","ExactMolWt":"830.5629613","FpDensityMorgan1":"0.525423729","FpDensityMorgan2":"0.830508475","FpDensityMorgan3":"1.186440678","FractionCSP3":"0.813953488","H2O_3DPSA":"","HELM":"PEPTIDE7472{[dL].L.[dP].[dL].L.[dA].P.L}$PEPTIDE7472,PEPTIDE7472,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7472{[dL].L.[dP].[dL].L.[dA].P.L}$PEPTIDE7472,PEPTIDE7472,1:R1-8:R2$$$","HallKierAlpha":"-4.24","HeavyAtomCount":"59","HeavyAtomMolWt":"756.521","ID":"7472","Ipc":"1.82e+45","Kappa1":"9.256187336","Kappa2":"22.38654478","Kappa3":"14.47221196","LabuteASA":"455.4765004","MDCK":"","MaxAbsEStateIndex":"16.67634069","MaxAbsPartialCharge":"0.342798291","MaxEStateIndex":"16.67634069","MaxPartialCharge":"0.245339625","MinAbsEStateIndex":"2.419617708","MinAbsPartialCharge":"0.245339625","MinEStateIndex":"-7.250471486","MinPartialCharge":"-0.342798291","MolLogP":"2.1412","MolMR":"224.0032","MolWt":"831.113","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"6","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"12","PAMPA":"-5.54","PC1":"0.225772297","PC2":"-2.066468908","PEOE_VSA1":"41.65869958","PEOE_VSA10":"48.14313975","PEOE_VSA11":"8.47105247","PEOE_VSA12":"47.25743783","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"68.51892117","PEOE_VSA7":"93.67800466","PEOE_VSA8":"95.23923274","PEOE_VSA9":"10.96606845","PSA":"","Permeability":"-5.54","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O","SMR_VSA1":"140.0389318","SMR_VSA10":"47.25743783","SMR_VSA2":"0.0","SMR_VSA3":"41.65869958","SMR_VSA4":"29.46978843","SMR_VSA5":"180.8702771","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":"['dL', 'L', 'dP', 'dL', 'L', 'dA', 'P', 'L']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.2794999999999998, 0.8193999999999995]","Sequence_TPSA":"[29.1, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"118.1941164","SlogP_VSA3":"38.35629747","SlogP_VSA4":"29.46978843","SlogP_VSA5":"225.9387192","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2023_Ghosh","Structurally_Unique_ID":"7472","TPSA":"215.22","T_PAMPA":"","VSA_EState1":"646.9116478","VSA_EState10":"0.0","VSA_EState2":"125.2445418","VSA_EState3":"-17.16941113","VSA_EState4":"0.0","VSA_EState5":"-68.33052538","VSA_EState6":"-55.65701838","VSA_EState7":"-57.39957179","VSA_EState8":"-74.5163296","VSA_EState9":"0.0","Version":"1.2","Year":"2023","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"8","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.191504964"},"row_index":111,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.82e-16","BCUT2D_CHGLO":"-2.719205571","BCUT2D_LOGPHI":"-2.32e-16","BCUT2D_LOGPLOW":"-2.882757656","BCUT2D_MRHI":"-2.07e-16","BCUT2D_MRLOW":"-1.13550584","BCUT2D_MWHI":"1.53e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.750566787","BertzCT":"4481.971584","CHCl3_3DPSA":"","Caco2":"","Chi0":"108.7376043","Chi0n":"102.3436951","Chi0v":"29.16019167","Chi1":"56.69572286","Chi1n":"51.09119709","Chi1v":"14.81616381","Chi2n":"9.795322482","Chi2v":"10.18202081","Chi3n":"5.668318798","Chi3v":"5.952955056","Chi4n":"3.537374359","Chi4v":"3.725336035","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.3312447","EState_VSA10":"31.7328644","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"82.16764333","ExactMolWt":"846.5401177","FpDensityMorgan1":"0.576271186","FpDensityMorgan2":"0.93220339","FpDensityMorgan3":"1.355932203","FractionCSP3":"0.813953488","H2O_3DPSA":"","HELM":"PEPTIDE7473{[dLeu(O->S)].L.[dP].[dL].L.[dA].P.L}$PEPTIDE7473,PEPTIDE7473,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7473{S)/\">[dLeu(O->S)].L.[dP].[dL].L.[dA].P.L}$PEPTIDE7473,PEPTIDE7473,1:R1-8:R2$$$","HallKierAlpha":"-3.82","HeavyAtomCount":"59","HeavyAtomMolWt":"772.589","ID":"7473","Ipc":"1.82e+45","Kappa1":"9.412921664","Kappa2":"22.68837506","Kappa3":"14.69890881","LabuteASA":"461.6737586","MDCK":"","MaxAbsEStateIndex":"16.76893328","MaxAbsPartialCharge":"0.366448191","MaxEStateIndex":"16.76893328","MaxPartialCharge":"0.245267876","MinAbsEStateIndex":"2.386284375","MinAbsPartialCharge":"0.245267876","MinEStateIndex":"-7.057669001","MinPartialCharge":"-0.366448191","MolLogP":"2.942","MolMR":"231.5942","MolWt":"847.181","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"6","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"12a","PAMPA":"-5.35","PC1":"-0.109511534","PC2":"-1.211464733","PEOE_VSA1":"41.65869958","PEOE_VSA10":"42.12524728","PEOE_VSA11":"8.47105247","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"80.73679462","PEOE_VSA7":"93.67800466","PEOE_VSA8":"95.23923274","PEOE_VSA9":"21.97246302","PSA":"","Permeability":"-5.35","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=S)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O","SMR_VSA1":"135.2443946","SMR_VSA10":"58.55663365","SMR_VSA2":"0.0","SMR_VSA3":"41.65869958","SMR_VSA4":"29.46978843","SMR_VSA5":"180.8702771","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":"['dLeu(O->S)', 'L', 'dP', 'dL', 'L', 'dA', 'P', 'L']","Sequence_LogP":"[1.6202, 0.8193999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.2794999999999998, 0.8193999999999995]","Sequence_TPSA":"[12.03, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"12.21787344","SlogP_VSA2":"117.2754388","SlogP_VSA3":"33.56176029","SlogP_VSA4":"29.46978843","SlogP_VSA5":"225.9387192","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2023_Ghosh","Structurally_Unique_ID":"7473","TPSA":"198.15","T_PAMPA":"","VSA_EState1":"650.3607058","VSA_EState10":"4.875350494","VSA_EState2":"105.1726432","VSA_EState3":"-16.43865594","VSA_EState4":"0.0","VSA_EState5":"-62.70743484","VSA_EState6":"-54.80033726","VSA_EState7":"-56.78027469","VSA_EState8":"-73.93199678","VSA_EState9":"0.0","Version":"1.2","Year":"2023","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"1","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"7","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.17924873"},"row_index":112,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.43e-16","BCUT2D_CHGLO":"-2.716796223","BCUT2D_LOGPHI":"-2.69e-16","BCUT2D_LOGPLOW":"-2.883355451","BCUT2D_MRHI":"-2.35e-16","BCUT2D_MRLOW":"-1.13558873","BCUT2D_MWHI":"2.79e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.750566787","BertzCT":"4481.971584","CHCl3_3DPSA":"","Caco2":"","Chi0":"108.7376043","Chi0n":"102.3436951","Chi0v":"29.16019167","Chi1":"56.69572286","Chi1n":"51.09119709","Chi1v":"14.81616381","Chi2n":"9.795322482","Chi2v":"10.18202081","Chi3n":"5.668318798","Chi3v":"6.044242149","Chi4n":"3.537374359","Chi4v":"3.770979581","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.3312447","EState_VSA10":"34.47438152","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"79.42612622","ExactMolWt":"846.5401177","FpDensityMorgan1":"0.576271186","FpDensityMorgan2":"0.898305085","FpDensityMorgan3":"1.288135593","FractionCSP3":"0.813953488","H2O_3DPSA":"","HELM":"PEPTIDE7474{[dL].[Leu(O->S)].[dP].[dL].L.[dA].P.L}$PEPTIDE7474,PEPTIDE7474,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7474{[dL].S)/\">[Leu(O->S)].[dP].[dL].L.[dA].P.L}$PEPTIDE7474,PEPTIDE7474,1:R1-8:R2$$$","HallKierAlpha":"-3.82","HeavyAtomCount":"59","HeavyAtomMolWt":"772.589","ID":"7474","Ipc":"1.82e+45","Kappa1":"9.412921664","Kappa2":"22.68837506","Kappa3":"14.69890881","LabuteASA":"461.6737586","MDCK":"","MaxAbsEStateIndex":"16.58816951","MaxAbsPartialCharge":"0.352417717","MaxEStateIndex":"16.58816951","MaxPartialCharge":"0.245042271","MinAbsEStateIndex":"2.242797231","MinAbsPartialCharge":"0.245042271","MinEStateIndex":"-7.141228409","MinPartialCharge":"-0.352417717","MolLogP":"2.942","MolMR":"231.5942","MolWt":"847.181","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"6","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"12b","PAMPA":"-5.59","PC1":"-0.079239391","PC2":"-1.208253571","PEOE_VSA1":"41.65869958","PEOE_VSA10":"47.11374938","PEOE_VSA11":"8.47105247","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"80.73679462","PEOE_VSA7":"93.67800466","PEOE_VSA8":"95.23923274","PEOE_VSA9":"16.98396092","PSA":"","Permeability":"-5.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=S)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O","SMR_VSA1":"135.2443946","SMR_VSA10":"58.55663365","SMR_VSA2":"0.0","SMR_VSA3":"41.65869958","SMR_VSA4":"29.46978843","SMR_VSA5":"180.8702771","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":"['dL', 'Leu(O->S)', 'dP', 'dL', 'L', 'dA', 'P', 'L']","Sequence_LogP":"[0.8193999999999995, 1.6202, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.2794999999999998, 0.8193999999999995]","Sequence_TPSA":"[29.1, 12.03, 20.31, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"12.21787344","SlogP_VSA2":"117.2754388","SlogP_VSA3":"33.56176029","SlogP_VSA4":"29.46978843","SlogP_VSA5":"225.9387192","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2023_Ghosh","Structurally_Unique_ID":"7474","TPSA":"198.15","T_PAMPA":"","VSA_EState1":"650.3381582","VSA_EState10":"4.966028656","VSA_EState2":"105.3391588","VSA_EState3":"-16.70282425","VSA_EState4":"0.0","VSA_EState5":"-62.82925279","VSA_EState6":"-54.80033726","VSA_EState7":"-56.70684903","VSA_EState8":"-73.85408226","VSA_EState9":"0.0","Version":"1.2","Year":"2023","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"1","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"7","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.17924873"},"row_index":113,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.11e-16","BCUT2D_CHGLO":"-2.713765963","BCUT2D_LOGPHI":"-2.79e-16","BCUT2D_LOGPLOW":"-2.883464161","BCUT2D_MRHI":"-2.4e-16","BCUT2D_MRLOW":"-1.135613661","BCUT2D_MWHI":"1.07e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.750566787","BertzCT":"4481.971584","CHCl3_3DPSA":"","Caco2":"","Chi0":"108.7376043","Chi0n":"102.3436951","Chi0v":"29.16019167","Chi1":"56.69572286","Chi1n":"51.09119709","Chi1v":"14.81616381","Chi2n":"9.795322482","Chi2v":"10.18202081","Chi3n":"5.668318798","Chi3v":"5.952955056","Chi4n":"3.537374359","Chi4v":"3.770979581","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.3312447","EState_VSA10":"31.7328644","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"82.16764333","ExactMolWt":"846.5401177","FpDensityMorgan1":"0.576271186","FpDensityMorgan2":"0.93220339","FpDensityMorgan3":"1.372881356","FractionCSP3":"0.813953488","H2O_3DPSA":"","HELM":"PEPTIDE7475{[dL].L.[dPro(O->S)].[dL].L.[dA].P.L}$PEPTIDE7475,PEPTIDE7475,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7475{[dL].L.S)/\">[dPro(O->S)].[dL].L.[dA].P.L}$PEPTIDE7475,PEPTIDE7475,1:R1-8:R2$$$","HallKierAlpha":"-3.82","HeavyAtomCount":"59","HeavyAtomMolWt":"772.589","ID":"7475","Ipc":"1.82e+45","Kappa1":"9.412921664","Kappa2":"22.68837506","Kappa3":"14.69890881","LabuteASA":"461.6737586","MDCK":"","MaxAbsEStateIndex":"16.76893328","MaxAbsPartialCharge":"0.366448373","MaxEStateIndex":"16.76893328","MaxPartialCharge":"0.245251857","MinAbsEStateIndex":"2.39646956","MinAbsPartialCharge":"0.245251857","MinEStateIndex":"-7.192668738","MinPartialCharge":"-0.366448373","MolLogP":"2.942","MolMR":"231.5942","MolWt":"847.181","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"6","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"12c","PAMPA":"-5.82","PC1":"-0.139762406","PC2":"-1.23551753","PEOE_VSA1":"41.65869958","PEOE_VSA10":"42.12524728","PEOE_VSA11":"8.47105247","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"80.73679462","PEOE_VSA7":"93.67800466","PEOE_VSA8":"95.23923274","PEOE_VSA9":"21.97246302","PSA":"","Permeability":"-5.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=S)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O","SMR_VSA1":"135.2443946","SMR_VSA10":"58.55663365","SMR_VSA2":"0.0","SMR_VSA3":"41.65869958","SMR_VSA4":"29.46978843","SMR_VSA5":"180.8702771","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":"['dL', 'L', 'dPro(O->S)', 'dL', 'L', 'dA', 'P', 'L']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 1.0802999999999998, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.2794999999999998, 0.8193999999999995]","Sequence_TPSA":"[29.1, 29.1, 3.24, 29.1, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"12.21787344","SlogP_VSA2":"117.2754388","SlogP_VSA3":"33.56176029","SlogP_VSA4":"29.46978843","SlogP_VSA5":"225.9387192","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2023_Ghosh","Structurally_Unique_ID":"7475","TPSA":"198.15","T_PAMPA":"","VSA_EState1":"650.1926234","VSA_EState10":"4.895109987","VSA_EState2":"105.7323535","VSA_EState3":"-16.54421149","VSA_EState4":"0.0","VSA_EState5":"-63.03337512","VSA_EState6":"-54.80033726","VSA_EState7":"-56.71739044","VSA_EState8":"-73.97477265","VSA_EState9":"0.0","Version":"1.2","Year":"2023","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"1","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"7","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.17924873"},"row_index":114,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.86e-16","BCUT2D_CHGLO":"-2.714982027","BCUT2D_LOGPHI":"-2.91e-16","BCUT2D_LOGPLOW":"-2.88314577","BCUT2D_MRHI":"-1.81e-16","BCUT2D_MRLOW":"-1.135613675","BCUT2D_MWHI":"1.76e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.750566787","BertzCT":"4481.971584","CHCl3_3DPSA":"","Caco2":"","Chi0":"108.7376043","Chi0n":"102.3436951","Chi0v":"29.16019167","Chi1":"56.69572286","Chi1n":"51.09119709","Chi1v":"14.81616381","Chi2n":"9.795322482","Chi2v":"10.18202081","Chi3n":"5.668318798","Chi3v":"5.952955056","Chi4n":"3.537374359","Chi4v":"3.725336035","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.3312447","EState_VSA10":"31.7328644","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"82.16764333","ExactMolWt":"846.5401177","FpDensityMorgan1":"0.576271186","FpDensityMorgan2":"0.93220339","FpDensityMorgan3":"1.389830508","FractionCSP3":"0.813953488","H2O_3DPSA":"","HELM":"PEPTIDE7476{[dL].L.[dP].[dLeu(O->S)].L.[dA].P.L}$PEPTIDE7476,PEPTIDE7476,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7476{[dL].L.[dP].S)/\">[dLeu(O->S)].L.[dA].P.L}$PEPTIDE7476,PEPTIDE7476,1:R1-8:R2$$$","HallKierAlpha":"-3.82","HeavyAtomCount":"59","HeavyAtomMolWt":"772.589","ID":"7476","Ipc":"1.03e+45","Kappa1":"9.412921664","Kappa2":"22.68837506","Kappa3":"14.69890881","LabuteASA":"461.6737586","MDCK":"","MaxAbsEStateIndex":"16.71749295","MaxAbsPartialCharge":"0.366454553","MaxEStateIndex":"16.71749295","MaxPartialCharge":"0.245339625","MinAbsEStateIndex":"2.378465445","MinAbsPartialCharge":"0.245339625","MinEStateIndex":"-7.210672853","MinPartialCharge":"-0.366454553","MolLogP":"2.942","MolMR":"231.5942","MolWt":"847.181","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"6","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"12d","PAMPA":"-5.05","PC1":"-0.114391066","PC2":"-1.234706859","PEOE_VSA1":"41.65869958","PEOE_VSA10":"42.12524728","PEOE_VSA11":"8.47105247","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"80.73679462","PEOE_VSA7":"93.67800466","PEOE_VSA8":"95.23923274","PEOE_VSA9":"21.97246302","PSA":"","Permeability":"-5.05","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=S)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"135.2443946","SMR_VSA10":"58.55663365","SMR_VSA2":"0.0","SMR_VSA3":"41.65869958","SMR_VSA4":"29.46978843","SMR_VSA5":"180.8702771","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":"['dL', 'L', 'dP', 'dLeu(O->S)', 'L', 'dA', 'P', 'L']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 1.6202, 0.8193999999999995, -0.2068000000000003, 0.2794999999999998, 0.8193999999999995]","Sequence_TPSA":"[29.1, 29.1, 20.31, 12.03, 29.1, 29.1, 20.31, 29.1]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"12.21787344","SlogP_VSA2":"117.2754388","SlogP_VSA3":"33.56176029","SlogP_VSA4":"29.46978843","SlogP_VSA5":"225.9387192","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2023_Ghosh","Structurally_Unique_ID":"7476","TPSA":"198.15","T_PAMPA":"","VSA_EState1":"650.2534622","VSA_EState10":"4.855418302","VSA_EState2":"105.4940239","VSA_EState3":"-16.42190949","VSA_EState4":"0.0","VSA_EState5":"-62.86240116","VSA_EState6":"-54.80033726","VSA_EState7":"-56.81263415","VSA_EState8":"-73.9556224","VSA_EState9":"0.0","Version":"1.2","Year":"2023","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"1","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"7","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.17924873"},"row_index":115,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.31e-16","BCUT2D_CHGLO":"-2.713847852","BCUT2D_LOGPHI":"-3.06e-16","BCUT2D_LOGPLOW":"-2.883293109","BCUT2D_MRHI":"-1.79e-16","BCUT2D_MRLOW":"-1.135613071","BCUT2D_MWHI":"4.4e-17","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.750566787","BertzCT":"4481.971584","CHCl3_3DPSA":"","Caco2":"","Chi0":"108.7376043","Chi0n":"102.3436951","Chi0v":"29.16019167","Chi1":"56.69572286","Chi1n":"51.09119709","Chi1v":"14.81616381","Chi2n":"9.795322482","Chi2v":"10.18202081","Chi3n":"5.668318798","Chi3v":"5.952955056","Chi4n":"3.537374359","Chi4v":"3.725336035","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.3312447","EState_VSA10":"33.14470648","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"80.75580125","ExactMolWt":"846.5401177","FpDensityMorgan1":"0.576271186","FpDensityMorgan2":"0.915254237","FpDensityMorgan3":"1.322033898","FractionCSP3":"0.813953488","H2O_3DPSA":"","HELM":"PEPTIDE7477{[dL].L.[dP].[dL].[Leu(O->S)].[dA].P.L}$PEPTIDE7477,PEPTIDE7477,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7477{[dL].L.[dP].[dL].S)/\">[Leu(O->S)].[dA].P.L}$PEPTIDE7477,PEPTIDE7477,1:R1-8:R2$$$","HallKierAlpha":"-3.82","HeavyAtomCount":"59","HeavyAtomMolWt":"772.589","ID":"7477","Ipc":"1.03e+45","Kappa1":"9.412921664","Kappa2":"22.68837506","Kappa3":"14.69890881","LabuteASA":"461.6737586","MDCK":"","MaxAbsEStateIndex":"16.69948884","MaxAbsPartialCharge":"0.366679065","MaxEStateIndex":"16.69948884","MaxPartialCharge":"0.245339625","MinAbsEStateIndex":"2.327025116","MinAbsPartialCharge":"0.245339625","MinEStateIndex":"-7.227323338","MinPartialCharge":"-0.366679065","MolLogP":"2.942","MolMR":"231.5942","MolWt":"847.181","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"6","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"12e","PAMPA":"-5.24","PC1":"-0.122212935","PC2":"-1.211271325","PEOE_VSA1":"41.65869958","PEOE_VSA10":"42.12524728","PEOE_VSA11":"8.47105247","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"80.73679462","PEOE_VSA7":"93.67800466","PEOE_VSA8":"95.23923274","PEOE_VSA9":"21.97246302","PSA":"","Permeability":"-5.24","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=S)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"135.2443946","SMR_VSA10":"58.55663365","SMR_VSA2":"0.0","SMR_VSA3":"41.65869958","SMR_VSA4":"29.46978843","SMR_VSA5":"180.8702771","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":"['dL', 'L', 'dP', 'dL', 'Leu(O->S)', 'dA', 'P', 'L']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.8193999999999995, 1.6202, -0.2068000000000003, 0.2794999999999998, 0.8193999999999995]","Sequence_TPSA":"[29.1, 29.1, 20.31, 29.1, 12.03, 29.1, 20.31, 29.1]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"12.21787344","SlogP_VSA2":"117.2754388","SlogP_VSA3":"33.56176029","SlogP_VSA4":"29.46978843","SlogP_VSA5":"225.9387192","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2023_Ghosh","Structurally_Unique_ID":"7477","TPSA":"198.15","T_PAMPA":"","VSA_EState1":"650.1487042","VSA_EState10":"4.828193464","VSA_EState2":"105.8619655","VSA_EState3":"-16.43865594","VSA_EState4":"0.0","VSA_EState5":"-63.0311737","VSA_EState6":"-54.80033726","VSA_EState7":"-56.89388415","VSA_EState8":"-73.92481211","VSA_EState9":"0.0","Version":"1.2","Year":"2023","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"1","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"7","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.17924873"},"row_index":116,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.9e-16","BCUT2D_CHGLO":"-2.712917366","BCUT2D_LOGPHI":"-2.33e-16","BCUT2D_LOGPLOW":"-2.883675049","BCUT2D_MRHI":"-2.29e-16","BCUT2D_MRLOW":"-1.135613672","BCUT2D_MWHI":"1.8e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.750566787","BertzCT":"4481.971584","CHCl3_3DPSA":"","Caco2":"","Chi0":"108.7376043","Chi0n":"102.3436951","Chi0v":"29.16019167","Chi1":"56.69572286","Chi1n":"51.09119709","Chi1v":"14.81616381","Chi2n":"9.795322482","Chi2v":"10.18202081","Chi3n":"5.668318798","Chi3v":"6.044242149","Chi4n":"3.537374359","Chi4v":"3.719948545","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.3312447","EState_VSA10":"33.14470648","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"80.75580125","ExactMolWt":"846.5401177","FpDensityMorgan1":"0.576271186","FpDensityMorgan2":"0.898305085","FpDensityMorgan3":"1.288135593","FractionCSP3":"0.813953488","H2O_3DPSA":"","HELM":"PEPTIDE7478{[dL].L.[dP].[dL].L.[dAla(O->S)].P.L}$PEPTIDE7478,PEPTIDE7478,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7478{[dL].L.[dP].[dL].L.S)/\">[dAla(O->S)].P.L}$PEPTIDE7478,PEPTIDE7478,1:R1-8:R2$$$","HallKierAlpha":"-3.82","HeavyAtomCount":"59","HeavyAtomMolWt":"772.589","ID":"7478","Ipc":"1.82e+45","Kappa1":"9.412921664","Kappa2":"22.68837506","Kappa3":"14.69890881","LabuteASA":"461.6737586","MDCK":"","MaxAbsEStateIndex":"16.69115551","MaxAbsPartialCharge":"0.352426822","MaxEStateIndex":"16.69115551","MaxPartialCharge":"0.245339625","MinAbsEStateIndex":"2.049247338","MinAbsPartialCharge":"0.245339625","MinEStateIndex":"-7.23074762","MinPartialCharge":"-0.352426822","MolLogP":"2.942","MolMR":"231.5942","MolWt":"847.181","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"6","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"12f","PAMPA":"-5.19","PC1":"-0.049781382","PC2":"-1.183011416","PEOE_VSA1":"41.65869958","PEOE_VSA10":"47.11374938","PEOE_VSA11":"8.47105247","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"80.73679462","PEOE_VSA7":"93.67800466","PEOE_VSA8":"95.23923274","PEOE_VSA9":"16.98396092","PSA":"","Permeability":"-5.19","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=S)[C@@H](C)NC1=O","SMR_VSA1":"135.2443946","SMR_VSA10":"58.55663365","SMR_VSA2":"0.0","SMR_VSA3":"41.65869958","SMR_VSA4":"29.46978843","SMR_VSA5":"180.8702771","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":"['dL', 'L', 'dP', 'dL', 'L', 'dAla(O->S)', 'P', 'L']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, 0.5939999999999999, 0.2794999999999998, 0.8193999999999995]","Sequence_TPSA":"[29.1, 29.1, 20.31, 29.1, 29.1, 12.03, 20.31, 29.1]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"12.21787344","SlogP_VSA2":"117.2754388","SlogP_VSA3":"33.56176029","SlogP_VSA4":"29.46978843","SlogP_VSA5":"225.9387192","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2023_Ghosh","Structurally_Unique_ID":"7478","TPSA":"198.15","T_PAMPA":"","VSA_EState1":"650.0381458","VSA_EState10":"4.884728621","VSA_EState2":"106.3492103","VSA_EState3":"-16.70282425","VSA_EState4":"0.0","VSA_EState5":"-63.29884841","VSA_EState6":"-54.80033726","VSA_EState7":"-56.89817556","VSA_EState8":"-73.82189924","VSA_EState9":"0.0","Version":"1.2","Year":"2023","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"1","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"7","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.17924873"},"row_index":117,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.45e-16","BCUT2D_CHGLO":"-2.713963907","BCUT2D_LOGPHI":"-2.39e-16","BCUT2D_LOGPLOW":"-2.883459041","BCUT2D_MRHI":"-2.55e-16","BCUT2D_MRLOW":"-1.135607915","BCUT2D_MWHI":"2.04e-16","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.750566787","BertzCT":"4481.971584","CHCl3_3DPSA":"","Caco2":"","Chi0":"108.7376043","Chi0n":"102.3436951","Chi0v":"29.16019167","Chi1":"56.69572286","Chi1n":"51.09119709","Chi1v":"14.81616381","Chi2n":"9.795322482","Chi2v":"10.18202081","Chi3n":"5.668318798","Chi3v":"5.952955056","Chi4n":"3.537374359","Chi4v":"3.770979581","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.3312447","EState_VSA10":"31.7328644","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"82.16764333","ExactMolWt":"846.5401177","FpDensityMorgan1":"0.576271186","FpDensityMorgan2":"0.93220339","FpDensityMorgan3":"1.372881356","FractionCSP3":"0.813953488","H2O_3DPSA":"","HELM":"PEPTIDE7479{[dL].L.[dP].[dL].L.[dA].[Pro(O->S)].L}$PEPTIDE7479,PEPTIDE7479,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7479{[dL].L.[dP].[dL].L.[dA].S)/\">[Pro(O->S)].L}$PEPTIDE7479,PEPTIDE7479,1:R1-8:R2$$$","HallKierAlpha":"-3.82","HeavyAtomCount":"59","HeavyAtomMolWt":"772.589","ID":"7479","Ipc":"1.82e+45","Kappa1":"9.412921664","Kappa2":"22.68837506","Kappa3":"14.69890881","LabuteASA":"461.6737586","MDCK":"","MaxAbsEStateIndex":"16.69948884","MaxAbsPartialCharge":"0.366448373","MaxEStateIndex":"16.69948884","MaxPartialCharge":"0.245339625","MinAbsEStateIndex":"2.211284375","MinAbsPartialCharge":"0.245339625","MinEStateIndex":"-7.217138152","MinPartialCharge":"-0.366448373","MolLogP":"2.942","MolMR":"231.5942","MolWt":"847.181","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"6","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"12g","PAMPA":"-4.99","PC1":"-0.057875011","PC2":"-1.194239497","PEOE_VSA1":"41.65869958","PEOE_VSA10":"42.12524728","PEOE_VSA11":"8.47105247","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"80.73679462","PEOE_VSA7":"93.67800466","PEOE_VSA8":"95.23923274","PEOE_VSA9":"21.97246302","PSA":"","Permeability":"-4.99","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=S)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O","SMR_VSA1":"135.2443946","SMR_VSA10":"58.55663365","SMR_VSA2":"0.0","SMR_VSA3":"41.65869958","SMR_VSA4":"29.46978843","SMR_VSA5":"180.8702771","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":"['dL', 'L', 'dP', 'dL', 'L', 'dA', 'Pro(O->S)', 'L']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 1.0802999999999998, 0.8193999999999995]","Sequence_TPSA":"[29.1, 29.1, 20.31, 29.1, 29.1, 29.1, 3.24, 29.1]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"12.21787344","SlogP_VSA2":"117.2754388","SlogP_VSA3":"33.56176029","SlogP_VSA4":"29.46978843","SlogP_VSA5":"225.9387192","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2023_Ghosh","Structurally_Unique_ID":"7479","TPSA":"198.15","T_PAMPA":"","VSA_EState1":"650.102171","VSA_EState10":"4.87924176","VSA_EState2":"106.015199","VSA_EState3":"-16.54421149","VSA_EState4":"0.0","VSA_EState5":"-63.1670432","VSA_EState6":"-54.80033726","VSA_EState7":"-56.75786944","VSA_EState8":"-73.97715045","VSA_EState9":"0.0","Version":"1.2","Year":"2023","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"1","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"7","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.17924873"},"row_index":118,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}
+{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.18e-16","BCUT2D_CHGLO":"-2.717950415","BCUT2D_LOGPHI":"-2.91e-16","BCUT2D_LOGPLOW":"-2.882816671","BCUT2D_MRHI":"-1.95e-16","BCUT2D_MRLOW":"-1.135545317","BCUT2D_MWHI":"4.92e-17","BCUT2D_MWLOW":"-0.249287769","BalabanJ":"3.750566787","BertzCT":"4481.971584","CHCl3_3DPSA":"","Caco2":"","Chi0":"108.7376043","Chi0n":"102.3436951","Chi0v":"29.16019167","Chi1":"56.69572286","Chi1n":"51.09119709","Chi1v":"14.81616381","Chi2n":"9.795322482","Chi2v":"10.18202081","Chi3n":"5.668318798","Chi3v":"5.952955056","Chi4n":"3.537374359","Chi4v":"3.725336035","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"311.3312447","EState_VSA10":"31.7328644","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"82.16764333","ExactMolWt":"846.5401177","FpDensityMorgan1":"0.576271186","FpDensityMorgan2":"0.93220339","FpDensityMorgan3":"1.389830508","FractionCSP3":"0.813953488","H2O_3DPSA":"","HELM":"PEPTIDE7480{[dL].L.[dP].[dL].L.[dA].P.[Leu(O->S)]}$PEPTIDE7480,PEPTIDE7480,1:R1-8:R2$$$","HELM_URL":"PEPTIDE7480{[dL].L.[dP].[dL].L.[dA].P.S)/\">[Leu(O->S)]}$PEPTIDE7480,PEPTIDE7480,1:R1-8:R2$$$","HallKierAlpha":"-3.82","HeavyAtomCount":"59","HeavyAtomMolWt":"772.589","ID":"7480","Ipc":"1.82e+45","Kappa1":"9.412921664","Kappa2":"22.68837506","Kappa3":"14.69890881","LabuteASA":"461.6737586","MDCK":"","MaxAbsEStateIndex":"16.71749295","MaxAbsPartialCharge":"0.366454552","MaxEStateIndex":"16.71749295","MaxPartialCharge":"0.245339625","MinAbsEStateIndex":"2.351590497","MinAbsPartialCharge":"0.245339625","MinEStateIndex":"-7.182444275","MinPartialCharge":"-0.366454552","MolLogP":"2.942","MolMR":"231.5942","MolWt":"847.181","Molecule_Shape":"Circle","Monomer_Length":"8","Monomer_Length_in_Main_Chain":"8","NHOHCount":"6","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"3","NumAliphaticRings":"3","NumAromaticCarbocycles":"0","NumAromaticHeterocycles":"0","NumAromaticRings":"0","NumHAcceptors":"8","NumHDonors":"6","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"3","NumSaturatedRings":"3","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"12h","PAMPA":"-5.11","PC1":"-0.103475435","PC2":"-1.220421767","PEOE_VSA1":"41.65869958","PEOE_VSA10":"42.12524728","PEOE_VSA11":"8.47105247","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"80.73679462","PEOE_VSA7":"93.67800466","PEOE_VSA8":"95.23923274","PEOE_VSA9":"21.97246302","PSA":"","Permeability":"-5.11","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=S)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O","SMR_VSA1":"135.2443946","SMR_VSA10":"58.55663365","SMR_VSA2":"0.0","SMR_VSA3":"41.65869958","SMR_VSA4":"29.46978843","SMR_VSA5":"180.8702771","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":"['dL', 'L', 'dP', 'dL', 'L', 'dA', 'P', 'Leu(O->S)']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.2794999999999998, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 0.2794999999999998, 1.6202]","Sequence_TPSA":"[29.1, 29.1, 20.31, 29.1, 29.1, 29.1, 20.31, 12.03]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"12.21787344","SlogP_VSA2":"117.2754388","SlogP_VSA3":"33.56176029","SlogP_VSA4":"29.46978843","SlogP_VSA5":"225.9387192","SlogP_VSA6":"0.0","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2023_Ghosh","Structurally_Unique_ID":"7480","TPSA":"198.15","T_PAMPA":"","VSA_EState1":"650.2969894","VSA_EState10":"4.862638883","VSA_EState2":"105.3590813","VSA_EState3":"-16.42190949","VSA_EState4":"0.0","VSA_EState5":"-62.79857671","VSA_EState6":"-54.80033726","VSA_EState7":"-56.79388415","VSA_EState8":"-73.95400203","VSA_EState9":"0.0","Version":"1.2","Year":"2023","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"1","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","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":"7","fr_amidine":"0","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":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.17924873"},"row_index":119,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Length_8.csv"}